============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 3 0.840 65.235 7.432 -1.661 -99.200 -91.000 PHE 7 1.000 63.033 17.537 10.082 -99.200 -91.000 PHE 13 1.000 49.972 23.069 18.853 -99.200 -91.000 TYR 34 0.840 59.191 47.276 7.437 -99.200 -91.000 PHE 35 1.000 55.170 49.390 13.335 -99.200 -91.000 TRP 41 1.040 59.949 52.742 14.475 -99.200 -91.000 TRP6 41 1.020 62.130 53.612 14.147 -99.200 -91.000 TYR 53 0.840 58.345 39.877 13.167 -99.200 -91.000 TYR 56 0.840 60.988 30.215 18.584 -99.200 -91.000 PHE 69 1.000 58.344 22.652 10.494 -99.200 -91.000 TYR 75 0.840 56.864 38.654 22.411 -99.200 -91.000 PHE 83 1.000 45.583 46.831 17.474 -99.200 -91.000 PHE 84 1.000 54.313 46.336 19.014 -99.200 -91.000 PHE 85 1.000 52.875 46.485 10.697 -99.200 -91.000 HIS 89 0.900 56.248 36.543 5.709 -99.200 -91.000 PHE 90 1.000 53.442 41.016 -3.092 -99.200 -91.000 HIS 91 0.900 55.298 33.716 -1.107 -99.200 -91.000 TYR 100 0.840 51.160 32.604 7.602 -99.200 -91.000 TRP 120 1.040 40.840 42.079 9.415 -99.200 -91.000 TRP6 120 1.020 43.041 41.969 10.212 -99.200 -91.000 TYR 130 0.840 44.426 28.698 -0.645 -99.200 -91.000 TYR 134 0.840 49.824 34.869 -9.614 -99.200 -91.000 TRP 135 1.040 45.455 36.906 -2.993 -99.200 -91.000 TRP6 135 1.020 44.173 38.805 -2.385 -99.200 -91.000 HIS 137 0.900 51.768 36.080 3.682 -99.200 -91.000 PHE 147 1.000 47.644 35.676 15.786 -99.200 -91.000 PHE 149 1.000 52.085 33.986 12.763 -99.200 -91.000 TYR 153 0.840 58.006 29.680 4.959 -99.200 -91.000 HIS 159 0.900 60.937 35.323 2.741 -99.200 -91.000 TYR 161 0.840 63.872 45.012 -4.486 -99.200 -91.000 PHE 169 1.000 51.129 44.455 3.402 -99.200 -91.000 TRP 188 1.040 48.262 51.967 -1.728 -99.200 -91.000 TRP6 188 1.020 49.533 50.204 -2.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x8eA1 MET 0 HA -0.15 -0.06 0.15 -0.75 4.52 3.71 1x8eA1 MET 0 HB2 -0.34 0.03 -0.09 -0.04 2.15 1.71 1x8eA1 MET 0 HB3 -0.16 -0.02 0.03 -0.04 2.03 1.85 1x8eA1 MET 0 HG2 -0.13 -0.01 0.00 -0.04 2.63 2.45 1x8eA1 MET 0 HG3 -0.70 -0.01 -0.08 -0.04 2.56 1.72 1x8eA1 MET 0 HE3 -0.21 0.00 -0.14 -0.04 2.10 1.71 1x8eA1 MET 1 H -0.19 0.10 0.07 -0.55 8.47 7.91 1x8eA1 MET 1 HA -0.12 0.14 0.80 -0.75 4.52 4.59 1x8eA1 MET 1 HB2 -0.06 -0.03 0.07 -0.04 2.15 2.09 1x8eA1 MET 1 HB3 -0.06 -0.04 0.12 -0.04 2.03 2.01 1x8eA1 MET 1 HG2 0.01 0.17 -0.11 -0.04 2.63 2.67 1x8eA1 MET 1 HG3 -0.00 -0.02 0.01 -0.04 2.56 2.51 1x8eA1 MET 1 HE3 0.03 0.01 -0.09 -0.04 2.10 2.00 1x8eA1 TYR 2 H 0.06 0.19 0.13 -0.55 8.29 8.11 1x8eA1 TYR 2 HA 0.02 0.04 0.52 -0.75 4.56 4.38 1x8eA1 TYR 2 HB2 0.02 -0.00 0.05 -0.04 3.06 3.08 1x8eA1 TYR 2 HB3 0.02 0.05 0.04 -0.04 2.98 3.04 1x8eA1 TYR 2 HD2 0.01 -0.03 0.02 -0.04 7.15 7.11 1x8eA1 TYR 2 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 1x8eA1 LYS 3 H 0.15 0.07 0.13 -0.55 8.42 8.22 1x8eA1 LYS 3 HA 0.08 0.06 0.54 -0.75 4.32 4.25 1x8eA1 LYS 3 HB2 0.08 -0.03 0.13 -0.04 1.87 2.01 1x8eA1 LYS 3 HB3 0.10 0.03 -0.08 -0.04 1.79 1.80 1x8eA1 LYS 3 HG2 0.12 0.10 -0.01 -0.04 1.46 1.63 1x8eA1 LYS 3 HG3 0.08 -0.03 0.11 -0.04 1.46 1.57 1x8eA1 LYS 3 HD2 0.05 -0.01 0.03 -0.04 1.69 1.72 1x8eA1 LYS 3 HD3 0.06 -0.01 0.04 -0.04 1.68 1.73 1x8eA1 LYS 3 HE2 0.11 0.06 0.02 -0.04 2.99 3.14 1x8eA1 LYS 3 HE3 0.07 -0.03 0.05 -0.04 2.99 3.03 1x8eA1 GLU 4 H 0.09 0.08 0.14 -0.55 8.60 8.36 1x8eA1 GLU 4 HA 0.09 0.14 0.59 -0.75 4.29 4.35 1x8eA1 GLU 4 HB2 0.06 -0.01 0.10 -0.04 2.09 2.20 1x8eA1 GLU 4 HB3 0.08 -0.06 0.15 -0.04 1.99 2.12 1x8eA1 GLU 4 HG2 0.05 -0.07 0.01 -0.04 2.34 2.28 1x8eA1 GLU 4 HG3 0.10 0.24 -0.08 -0.04 2.34 2.56 1x8eA1 PRO 5 HA 0.08 0.07 0.69 -0.51 4.44 4.77 1x8eA1 PRO 5 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.22 1x8eA1 PRO 5 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 1x8eA1 PRO 5 HG2 0.01 0.00 0.07 -0.04 2.03 2.07 1x8eA1 PRO 5 HG3 0.02 0.06 0.04 -0.04 2.03 2.11 1x8eA1 PRO 5 HD2 0.06 0.04 0.23 -0.04 3.68 3.97 1x8eA1 PRO 5 HD3 0.06 0.33 0.33 -0.04 3.65 4.34 1x8eA1 PHE 6 H -0.24 0.24 0.19 -0.55 8.34 7.97 1x8eA1 PHE 6 HA 0.02 0.11 0.52 -0.75 4.62 4.52 1x8eA1 PHE 6 HB2 0.04 0.03 0.02 -0.04 3.15 3.20 1x8eA1 PHE 6 HB3 0.03 0.08 -0.10 -0.04 3.06 3.04 1x8eA1 PHE 6 HD2 0.06 0.08 -0.28 -0.04 7.28 7.11 1x8eA1 PHE 6 HE2 0.10 -0.00 -0.07 -0.04 7.38 7.37 1x8eA1 PHE 6 HZ 0.05 0.01 -0.08 -0.04 7.32 7.25 1x8eA1 GLY 7 H 0.18 0.24 0.16 -0.55 8.43 8.46 1x8eA1 GLY 7 HA2 -0.01 0.15 0.75 -0.51 4.01 4.39 1x8eA1 GLY 7 HA3 0.03 0.02 0.31 -0.51 4.01 3.86 1x8eA1 VAL 8 H 0.08 0.26 0.14 -0.55 8.24 8.17 1x8eA1 VAL 8 HA 0.11 0.18 0.90 -0.75 4.13 4.58 1x8eA1 VAL 8 HB 0.16 0.07 -0.03 -0.04 2.12 2.28 1x8eA1 VAL 8 HG13 0.24 0.01 -0.10 -0.04 0.97 1.08 1x8eA1 VAL 8 HG23 0.35 -0.01 -0.11 -0.04 0.95 1.14 1x8eA1 LYS 9 H 0.05 0.14 0.18 -0.55 8.42 8.24 1x8eA1 LYS 9 HA 0.00 0.12 0.51 -0.75 4.32 4.20 1x8eA1 LYS 9 HB2 -0.00 -0.04 -0.02 -0.04 1.87 1.77 1x8eA1 LYS 9 HB3 -0.02 0.03 0.01 -0.04 1.79 1.77 1x8eA1 LYS 9 HG2 0.01 0.02 -0.11 -0.04 1.46 1.34 1x8eA1 LYS 9 HG3 0.02 0.00 0.07 -0.04 1.46 1.50 1x8eA1 LYS 9 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 1x8eA1 LYS 9 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 1x8eA1 LYS 9 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.88 1x8eA1 LYS 9 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 1x8eA1 VAL 10 H 0.00 0.25 0.18 -0.55 8.24 8.12 1x8eA1 VAL 10 HA 0.02 0.31 0.80 -0.75 4.13 4.51 1x8eA1 VAL 10 HB 0.20 -0.04 0.00 -0.04 2.12 2.24 1x8eA1 VAL 10 HG13 0.13 0.01 -0.37 -0.04 0.97 0.69 1x8eA1 VAL 10 HG23 0.10 0.02 -0.26 -0.04 0.95 0.77 1x8eA1 ASP 11 H -0.01 0.54 0.07 -0.55 8.40 8.45 1x8eA1 ASP 11 HA -0.01 0.13 0.79 -0.75 4.63 4.79 1x8eA1 ASP 11 HB2 -0.02 0.11 0.07 -0.04 2.71 2.83 1x8eA1 ASP 11 HB3 -0.01 -0.18 0.12 -0.04 2.70 2.60 1x8eA1 PHE 12 H 0.11 0.25 0.13 -0.55 8.34 8.28 1x8eA1 PHE 12 HA -0.04 0.11 0.40 -0.75 4.62 4.34 1x8eA1 PHE 12 HB2 -0.02 -0.03 0.07 -0.04 3.15 3.13 1x8eA1 PHE 12 HB3 -0.03 0.11 0.02 -0.04 3.06 3.12 1x8eA1 PHE 12 HD2 -0.03 -0.04 -0.17 -0.04 7.28 7.00 1x8eA1 PHE 12 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.28 1x8eA1 PHE 12 HZ -0.04 0.01 -0.02 -0.04 7.32 7.23 1x8eA1 GLU 13 H 0.09 0.00 -0.21 -0.55 8.60 7.94 1x8eA1 GLU 13 HA 0.04 0.24 0.74 -0.75 4.29 4.56 1x8eA1 GLU 13 HB2 0.03 -0.05 -0.02 -0.04 2.09 2.00 1x8eA1 GLU 13 HB3 0.02 0.06 0.04 -0.04 1.99 2.07 1x8eA1 GLU 13 HG2 0.04 -0.09 -0.01 -0.04 2.34 2.24 1x8eA1 GLU 13 HG3 0.02 0.03 0.00 -0.04 2.34 2.35 1x8eA1 THR 14 H 0.03 0.03 -0.27 -0.55 8.28 7.52 1x8eA1 THR 14 HA 0.00 0.31 0.87 -0.75 4.39 4.83 1x8eA1 THR 14 HB 0.02 0.06 0.11 -0.04 4.32 4.47 1x8eA1 THR 14 HG23 0.01 0.01 -0.20 -0.04 1.22 1.00 1x8eA1 GLY 15 H 0.01 0.40 -0.01 -0.55 8.43 8.28 1x8eA1 GLY 15 HA2 -0.02 0.03 0.21 -0.51 4.01 3.72 1x8eA1 GLY 15 HA3 -0.01 0.04 0.19 -0.51 4.01 3.73 1x8eA1 ILE 16 H -0.15 -0.03 -0.74 -0.55 8.25 6.77 1x8eA1 ILE 16 HA -1.54 0.08 0.39 -0.75 4.18 2.35 1x8eA1 ILE 16 HB -0.16 -0.13 -0.00 -0.04 1.89 1.55 1x8eA1 ILE 16 HG12 -0.17 0.05 -0.04 -0.04 1.49 1.28 1x8eA1 ILE 16 HG13 -0.07 0.07 -0.04 -0.04 1.21 1.13 1x8eA1 ILE 16 HG23 -0.19 -0.01 -0.25 -0.04 0.93 0.45 1x8eA1 ILE 16 HD13 0.03 -0.00 -0.04 -0.04 0.88 0.82 1x8eA1 ILE 17 H -0.65 0.21 0.19 -0.55 8.25 7.44 1x8eA1 ILE 17 HA -0.04 0.28 0.88 -0.75 4.18 4.54 1x8eA1 ILE 17 HB 0.05 -0.09 -0.01 -0.04 1.89 1.80 1x8eA1 ILE 17 HG12 0.02 0.02 -0.25 -0.04 1.49 1.24 1x8eA1 ILE 17 HG13 0.04 0.03 0.02 -0.04 1.21 1.26 1x8eA1 ILE 17 HG23 0.15 0.07 -0.11 -0.04 0.93 1.00 1x8eA1 ILE 17 HD13 0.28 0.00 -0.09 -0.04 0.88 1.03 1x8eA1 GLU 18 H -0.00 0.26 0.10 -0.55 8.60 8.41 1x8eA1 GLU 18 HA -0.00 0.06 0.59 -0.75 4.29 4.18 1x8eA1 GLU 18 HB2 0.01 0.05 0.02 -0.04 2.09 2.13 1x8eA1 GLU 18 HB3 -0.00 0.01 0.07 -0.04 1.99 2.02 1x8eA1 GLU 18 HG2 0.00 0.01 0.08 -0.04 2.34 2.39 1x8eA1 GLU 18 HG3 0.03 -0.01 0.23 -0.04 2.34 2.54 1x8eA1 GLY 19 H 0.03 0.17 0.20 -0.55 8.43 8.28 1x8eA1 GLY 19 HA2 0.01 0.00 0.34 -0.51 4.01 3.86 1x8eA1 GLY 19 HA3 0.01 0.11 0.44 -0.51 4.01 4.06 1x8eA1 ALA 20 H 0.06 0.12 -0.48 -0.55 8.40 7.56 1x8eA1 ALA 20 HA 0.02 0.11 0.33 -0.75 4.34 4.04 1x8eA1 ALA 20 HB3 0.14 -0.00 -0.19 -0.04 1.41 1.33 1x8eA1 LYS 21 H 0.03 0.48 0.26 -0.55 8.42 8.63 1x8eA1 LYS 21 HA 0.02 0.10 0.78 -0.75 4.32 4.47 1x8eA1 LYS 21 HB2 0.01 0.02 0.22 -0.04 1.87 2.08 1x8eA1 LYS 21 HB3 0.01 -0.05 0.16 -0.04 1.79 1.87 1x8eA1 LYS 21 HG2 0.00 0.02 0.07 -0.04 1.46 1.51 1x8eA1 LYS 21 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 1x8eA1 LYS 21 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.60 1x8eA1 LYS 21 HD3 -0.00 0.18 -0.05 -0.04 1.68 1.76 1x8eA1 LYS 21 HE2 0.00 0.00 0.07 -0.04 2.99 3.02 1x8eA1 LYS 21 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.94 1x8eA1 LYS 22 H 0.02 0.17 0.21 -0.55 8.42 8.27 1x8eA1 LYS 22 HA -0.14 0.25 0.56 -0.75 4.32 4.24 1x8eA1 LYS 22 HB2 0.07 0.03 0.10 -0.04 1.87 2.03 1x8eA1 LYS 22 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.78 1x8eA1 LYS 22 HG2 -0.31 0.00 0.08 -0.04 1.46 1.20 1x8eA1 LYS 22 HG3 -0.06 -0.02 0.01 -0.04 1.46 1.34 1x8eA1 LYS 22 HD2 -0.04 -0.01 -0.10 -0.04 1.69 1.49 1x8eA1 LYS 22 HD3 -0.07 -0.02 -0.07 -0.04 1.68 1.49 1x8eA1 LYS 22 HE2 0.10 -0.01 -0.02 -0.04 2.99 3.02 1x8eA1 LYS 22 HE3 0.05 0.01 -0.00 -0.04 2.99 3.01 1x8eA1 SER 23 H -0.21 0.38 0.36 -0.55 8.46 8.45 1x8eA1 SER 23 HA -0.08 0.08 0.63 -0.75 4.49 4.36 1x8eA1 SER 23 HB2 -0.05 0.11 -0.02 -0.04 3.95 3.95 1x8eA1 SER 23 HB3 -0.07 -0.02 0.03 -0.04 3.93 3.82 1x8eA1 VAL 24 H -0.11 0.26 0.21 -0.55 8.24 8.05 1x8eA1 VAL 24 HA -0.17 0.23 1.08 -0.75 4.13 4.52 1x8eA1 VAL 24 HB -0.09 -0.01 0.09 -0.04 2.12 2.07 1x8eA1 VAL 24 HG13 -0.10 0.00 -0.09 -0.04 0.97 0.74 1x8eA1 VAL 24 HG23 -0.08 0.00 -0.10 -0.04 0.95 0.73 1x8eA1 ARG 25 H -0.32 0.66 0.34 -0.55 8.46 8.58 1x8eA1 ARG 25 HA -0.17 0.11 0.88 -0.75 4.34 4.40 1x8eA1 ARG 25 HB2 -0.96 -0.04 0.18 -0.04 1.90 1.04 1x8eA1 ARG 25 HB3 -0.26 0.10 0.02 -0.04 1.80 1.62 1x8eA1 ARG 25 HG2 -0.56 -0.02 -0.17 -0.04 1.67 0.88 1x8eA1 ARG 25 HG3 -0.35 -0.02 -0.03 -0.04 1.67 1.24 1x8eA1 ARG 25 HD2 -0.11 0.04 0.05 -0.04 3.22 3.16 1x8eA1 ARG 25 HD3 -0.16 0.17 0.10 -0.04 3.22 3.29 1x8eA1 ARG 26 H -0.08 0.13 0.10 -0.55 8.46 8.06 1x8eA1 ARG 26 HA -0.09 0.19 0.82 -0.75 4.34 4.50 1x8eA1 ARG 26 HB2 -0.05 -0.15 0.01 -0.04 1.90 1.67 1x8eA1 ARG 26 HB3 -0.08 0.27 0.04 -0.04 1.80 1.98 1x8eA1 ARG 26 HG2 -0.09 -0.01 -0.13 -0.04 1.67 1.40 1x8eA1 ARG 26 HG3 -0.07 -0.03 -0.03 -0.04 1.67 1.50 1x8eA1 ARG 26 HD2 -0.06 -0.02 -0.03 -0.04 3.22 3.08 1x8eA1 ARG 26 HD3 -0.05 -0.03 -0.00 -0.04 3.22 3.10 1x8eA1 LEU 27 H -0.10 0.54 0.10 -0.55 8.37 8.36 1x8eA1 LEU 27 HA 0.08 0.12 0.40 -0.75 4.35 4.19 1x8eA1 LEU 27 HB2 -0.18 0.13 0.06 -0.04 1.64 1.61 1x8eA1 LEU 27 HB3 -0.24 -0.03 0.03 -0.04 1.64 1.35 1x8eA1 LEU 27 HG -0.04 -0.03 -0.02 -0.04 1.64 1.50 1x8eA1 LEU 27 HD13 -0.35 0.01 -0.05 -0.04 0.93 0.50 1x8eA1 LEU 27 HD23 -0.31 0.00 -0.07 -0.04 0.89 0.47 1x8eA1 SER 28 H -0.05 0.14 -0.16 -0.55 8.46 7.85 1x8eA1 SER 28 HA 0.22 0.10 0.38 -0.75 4.49 4.44 1x8eA1 SER 28 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 1x8eA1 SER 28 HB3 -0.11 0.01 0.08 -0.04 3.93 3.88 1x8eA1 ASP 29 H 0.10 0.25 -0.73 -0.55 8.40 7.48 1x8eA1 ASP 29 HA 0.12 0.16 0.81 -0.75 4.63 4.96 1x8eA1 ASP 29 HB2 -0.00 0.16 0.08 -0.04 2.71 2.91 1x8eA1 ASP 29 HB3 0.01 0.01 0.20 -0.04 2.70 2.88 1x8eA1 MET 30 H 0.38 0.44 -0.35 -0.55 8.47 8.40 1x8eA1 MET 30 HA 0.07 0.20 0.77 -0.75 4.52 4.80 1x8eA1 MET 30 HB2 0.46 0.02 0.16 -0.04 2.15 2.74 1x8eA1 MET 30 HB3 -0.04 -0.01 0.08 -0.04 2.03 2.02 1x8eA1 MET 30 HG2 -0.05 0.05 -0.31 -0.04 2.63 2.29 1x8eA1 MET 30 HG3 0.12 0.09 -0.16 -0.04 2.56 2.57 1x8eA1 MET 30 HE3 -0.16 0.02 -0.18 -0.04 2.10 1.74 1x8eA1 GLU 31 H 0.21 0.15 -0.21 -0.55 8.60 8.20 1x8eA1 GLU 31 HA -0.95 0.05 0.65 -0.75 4.29 3.28 1x8eA1 GLU 31 HB2 -0.13 0.02 0.07 -0.04 2.09 2.01 1x8eA1 GLU 31 HB3 -0.02 0.02 0.05 -0.04 1.99 1.99 1x8eA1 GLU 31 HG2 -0.19 0.04 -0.16 -0.04 2.34 1.99 1x8eA1 GLU 31 HG3 -0.56 -0.14 0.09 -0.04 2.34 1.69 1x8eA1 GLY 32 H -0.51 0.08 0.13 -0.55 8.43 7.59 1x8eA1 GLY 32 HA2 -0.21 -0.02 0.34 -0.51 4.01 3.61 1x8eA1 GLY 32 HA3 -0.24 0.22 0.59 -0.51 4.01 4.07 1x8eA1 TYR 33 H 0.05 0.22 -0.48 -0.55 8.29 7.53 1x8eA1 TYR 33 HA -0.03 0.21 0.19 -0.75 4.56 4.18 1x8eA1 TYR 33 HB2 -0.15 0.10 0.03 -0.04 3.06 3.00 1x8eA1 TYR 33 HB3 -0.09 -0.02 -0.09 -0.04 2.98 2.74 1x8eA1 TYR 33 HD2 0.02 0.02 -0.29 -0.04 7.15 6.86 1x8eA1 TYR 33 HE2 0.05 0.05 -0.05 -0.04 6.85 6.85 1x8eA1 PHE 34 H 0.18 0.04 -0.02 -0.55 8.34 7.98 1x8eA1 PHE 34 HA 0.23 0.19 0.72 -0.75 4.62 5.01 1x8eA1 PHE 34 HB2 0.12 -0.05 -0.05 -0.04 3.15 3.14 1x8eA1 PHE 34 HB3 0.11 -0.08 0.01 -0.04 3.06 3.05 1x8eA1 PHE 34 HD2 0.05 0.01 -0.02 -0.04 7.28 7.28 1x8eA1 PHE 34 HE2 -0.37 0.09 -0.10 -0.04 7.38 6.96 1x8eA1 PHE 34 HZ -0.53 -0.02 -0.04 -0.04 7.32 6.69 1x8eA1 VAL 35 H 0.26 0.12 0.12 -0.55 8.24 8.19 1x8eA1 VAL 35 HA 0.10 0.19 0.33 -0.75 4.13 3.99 1x8eA1 VAL 35 HB 0.13 -0.12 0.18 -0.04 2.12 2.27 1x8eA1 VAL 35 HG13 0.07 -0.00 -0.14 -0.04 0.97 0.86 1x8eA1 VAL 35 HG23 0.12 0.04 0.06 -0.04 0.95 1.13 1x8eA1 ASP 36 H 0.14 0.11 -0.02 -0.55 8.40 8.09 1x8eA1 ASP 36 HA 0.08 0.10 0.59 -0.75 4.63 4.65 1x8eA1 ASP 36 HB2 0.07 0.05 0.14 -0.04 2.71 2.93 1x8eA1 ASP 36 HB3 0.09 0.02 0.08 -0.04 2.70 2.85 1x8eA1 GLU 37 H 0.08 0.32 0.23 -0.55 8.60 8.69 1x8eA1 GLU 37 HA 0.15 0.12 0.07 -0.75 4.29 3.87 1x8eA1 GLU 37 HB2 0.04 0.11 0.16 -0.04 2.09 2.36 1x8eA1 GLU 37 HB3 0.06 -0.03 -0.02 -0.04 1.99 1.96 1x8eA1 GLU 37 HG2 -0.11 -0.09 0.06 -0.04 2.34 2.16 1x8eA1 GLU 37 HG3 -0.08 0.15 -0.01 -0.04 2.34 2.36 1x8eA1 ARG 38 H 0.10 0.06 -0.24 -0.55 8.46 7.83 1x8eA1 ARG 38 HA 0.13 0.16 0.63 -0.75 4.34 4.51 1x8eA1 ARG 38 HB2 0.06 -0.04 0.07 -0.04 1.90 1.96 1x8eA1 ARG 38 HB3 0.05 0.05 -0.03 -0.04 1.80 1.83 1x8eA1 ARG 38 HG2 0.07 0.04 0.02 -0.04 1.67 1.76 1x8eA1 ARG 38 HG3 0.06 -0.01 -0.00 -0.04 1.67 1.68 1x8eA1 ARG 38 HD2 0.04 0.04 0.00 -0.04 3.22 3.26 1x8eA1 ARG 38 HD3 0.04 -0.00 0.00 -0.04 3.22 3.22 1x8eA1 ALA 39 H 0.09 0.10 -0.13 -0.55 8.40 7.91 1x8eA1 ALA 39 HA 0.03 0.09 0.49 -0.75 4.34 4.20 1x8eA1 ALA 39 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 1x8eA1 TRP 40 H 0.28 0.33 -0.33 -0.55 7.97 7.69 1x8eA1 TRP 40 HA -0.07 0.05 0.39 -0.75 4.62 4.23 1x8eA1 TRP 40 HB2 0.03 0.02 0.01 -0.04 3.23 3.25 1x8eA1 TRP 40 HB3 0.05 0.17 0.04 -0.04 3.23 3.45 1x8eA1 TRP 40 HD1 0.01 -0.02 -0.01 -0.04 7.22 7.16 1x8eA1 TRP 40 HE1 0.14 0.31 -0.10 -0.04 10.20 10.51 1x8eA1 TRP 40 HE3 0.04 0.10 -0.17 -0.04 7.59 7.52 1x8eA1 TRP 40 HZ2 0.07 -0.01 -0.09 -0.04 7.44 7.37 1x8eA1 TRP 40 HZ3 0.04 0.01 -0.02 -0.04 7.13 7.11 1x8eA1 TRP 40 HH2 0.04 0.04 0.00 -0.04 7.19 7.23 1x8eA1 LYS 41 H 0.30 0.29 -0.28 -0.55 8.42 8.18 1x8eA1 LYS 41 HA -0.18 0.03 0.47 -0.75 4.32 3.89 1x8eA1 LYS 41 HB2 0.30 0.08 0.18 -0.04 1.87 2.39 1x8eA1 LYS 41 HB3 0.10 0.07 0.19 -0.04 1.79 2.11 1x8eA1 LYS 41 HG2 0.07 -0.01 -0.01 -0.04 1.46 1.48 1x8eA1 LYS 41 HG3 0.01 -0.04 -0.06 -0.04 1.46 1.33 1x8eA1 LYS 41 HD2 0.09 -0.01 0.03 -0.04 1.69 1.76 1x8eA1 LYS 41 HD3 0.31 0.00 0.05 -0.04 1.68 2.01 1x8eA1 LYS 41 HE2 0.13 -0.00 0.02 -0.04 2.99 3.10 1x8eA1 LYS 41 HE3 0.10 -0.00 0.01 -0.04 2.99 3.05 1x8eA1 GLU 42 H -0.00 0.53 -0.07 -0.55 8.60 8.52 1x8eA1 GLU 42 HA -0.05 0.03 0.40 -0.75 4.29 3.91 1x8eA1 GLU 42 HB2 -0.01 0.04 0.14 -0.04 2.09 2.22 1x8eA1 GLU 42 HB3 -0.03 0.06 0.10 -0.04 1.99 2.08 1x8eA1 GLU 42 HG2 -0.04 -0.00 0.05 -0.04 2.34 2.32 1x8eA1 GLU 42 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 1x8eA1 LEU 43 H -0.14 0.49 -0.26 -0.55 8.37 7.90 1x8eA1 LEU 43 HA -0.11 0.08 0.42 -0.75 4.35 3.99 1x8eA1 LEU 43 HB2 -0.10 0.14 0.14 -0.04 1.64 1.78 1x8eA1 LEU 43 HB3 -0.21 0.02 0.04 -0.04 1.64 1.44 1x8eA1 LEU 43 HG -0.04 -0.00 0.04 -0.04 1.64 1.59 1x8eA1 LEU 43 HD13 -0.05 -0.02 0.09 -0.04 0.93 0.90 1x8eA1 LEU 43 HD23 -0.04 -0.00 0.06 -0.04 0.89 0.87 1x8eA1 VAL 44 H -0.40 0.41 -0.25 -0.55 8.24 7.44 1x8eA1 VAL 44 HA -0.34 -0.07 0.59 -0.75 4.13 3.56 1x8eA1 VAL 44 HB -0.57 0.13 0.25 -0.04 2.12 1.89 1x8eA1 VAL 44 HG13 -0.30 -0.01 -0.11 -0.04 0.97 0.51 1x8eA1 VAL 44 HG23 -1.41 0.05 -0.02 -0.04 0.95 -0.48 1x8eA1 GLU 45 H -0.19 0.43 0.06 -0.55 8.60 8.35 1x8eA1 GLU 45 HA -0.10 0.03 0.30 -0.75 4.29 3.76 1x8eA1 GLU 45 HB2 -0.08 0.08 0.08 -0.04 2.09 2.13 1x8eA1 GLU 45 HB3 -0.06 -0.01 -0.02 -0.04 1.99 1.86 1x8eA1 GLU 45 HG2 -0.06 -0.02 0.06 -0.04 2.34 2.27 1x8eA1 GLU 45 HG3 -0.09 0.06 0.10 -0.04 2.34 2.37 1x8eA1 LYS 46 H -0.11 0.15 -0.60 -0.55 8.42 7.30 1x8eA1 LYS 46 HA -0.05 0.13 0.59 -0.75 4.32 4.23 1x8eA1 LYS 46 HB2 -0.07 0.14 0.10 -0.04 1.87 2.01 1x8eA1 LYS 46 HB3 -0.05 -0.05 0.09 -0.04 1.79 1.74 1x8eA1 LYS 46 HG2 -0.05 0.12 0.06 -0.04 1.46 1.55 1x8eA1 LYS 46 HG3 -0.04 -0.06 0.01 -0.04 1.46 1.33 1x8eA1 LYS 46 HD2 -0.05 0.12 -0.48 -0.04 1.69 1.25 1x8eA1 LYS 46 HD3 -0.04 -0.05 -0.13 -0.04 1.68 1.42 1x8eA1 LYS 46 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.86 1x8eA1 LYS 46 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1x8eA1 GLU 47 H -0.10 0.20 -0.19 -0.55 8.60 7.97 1x8eA1 GLU 47 HA -0.05 0.09 0.62 -0.75 4.29 4.19 1x8eA1 GLU 47 HB2 -0.05 0.03 -0.21 -0.04 2.09 1.82 1x8eA1 GLU 47 HB3 -0.06 0.03 0.09 -0.04 1.99 2.01 1x8eA1 GLU 47 HG2 -0.04 -0.04 -0.27 -0.04 2.34 1.95 1x8eA1 GLU 47 HG3 -0.03 0.00 0.03 -0.04 2.34 2.30 1x8eA1 ASP 48 H -0.13 0.44 0.38 -0.55 8.40 8.55 1x8eA1 ASP 48 HA -0.17 -0.10 0.49 -0.75 4.63 4.09 1x8eA1 ASP 48 HB2 -0.12 0.24 0.04 -0.04 2.71 2.83 1x8eA1 ASP 48 HB3 -0.09 0.13 0.33 -0.04 2.70 3.04 1x8eA1 PRO 49 HA -0.06 0.11 0.27 -0.51 4.44 4.25 1x8eA1 PRO 49 HB2 0.11 0.20 -0.10 -0.04 2.28 2.46 1x8eA1 PRO 49 HB3 0.04 0.04 0.05 -0.04 2.02 2.10 1x8eA1 PRO 49 HG2 0.01 -0.03 -0.07 -0.04 2.03 1.90 1x8eA1 PRO 49 HG3 0.12 0.07 0.02 -0.04 2.03 2.20 1x8eA1 PRO 49 HD2 -0.13 -0.00 0.15 -0.04 3.68 3.65 1x8eA1 PRO 49 HD3 -0.07 0.16 0.15 -0.04 3.65 3.85 1x8eA1 VAL 50 H -0.13 0.13 0.14 -0.55 8.24 7.84 1x8eA1 VAL 50 HA -0.12 0.04 0.79 -0.75 4.13 4.09 1x8eA1 VAL 50 HB -0.41 0.00 0.12 -0.04 2.12 1.79 1x8eA1 VAL 50 HG13 -0.22 0.01 -0.28 -0.04 0.97 0.44 1x8eA1 VAL 50 HG23 -0.14 0.00 -0.02 -0.04 0.95 0.75 1x8eA1 VAL 51 H -0.07 0.43 0.32 -0.55 8.24 8.37 1x8eA1 VAL 51 HA 0.03 0.17 0.72 -0.75 4.13 4.29 1x8eA1 VAL 51 HB 0.05 0.07 -0.01 -0.04 2.12 2.20 1x8eA1 VAL 51 HG13 0.04 0.00 -0.12 -0.04 0.97 0.85 1x8eA1 VAL 51 HG23 -0.62 -0.01 -0.19 -0.04 0.95 0.10 1x8eA1 TYR 52 H 0.01 0.37 0.28 -0.55 8.29 8.40 1x8eA1 TYR 52 HA 0.30 0.18 0.55 -0.75 4.56 4.83 1x8eA1 TYR 52 HB2 0.10 0.08 -0.00 -0.04 3.06 3.19 1x8eA1 TYR 52 HB3 0.17 0.09 -0.04 -0.04 2.98 3.16 1x8eA1 TYR 52 HD2 0.06 0.02 -0.30 -0.04 7.15 6.90 1x8eA1 TYR 52 HE2 0.04 0.05 -0.07 -0.04 6.85 6.83 1x8eA1 GLU 53 H 0.21 0.63 0.36 -0.55 8.60 9.26 1x8eA1 GLU 53 HA -0.12 0.23 1.11 -0.75 4.29 4.76 1x8eA1 GLU 53 HB2 0.11 -0.01 0.18 -0.04 2.09 2.33 1x8eA1 GLU 53 HB3 -0.30 0.02 -0.09 -0.04 1.99 1.57 1x8eA1 GLU 53 HG2 -0.17 -0.00 0.00 -0.04 2.34 2.13 1x8eA1 GLU 53 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.27 1x8eA1 VAL 54 H -0.19 0.60 0.41 -0.55 8.24 8.51 1x8eA1 VAL 54 HA -0.02 0.38 1.19 -0.75 4.13 4.92 1x8eA1 VAL 54 HB 0.01 -0.01 0.04 -0.04 2.12 2.11 1x8eA1 VAL 54 HG13 0.14 0.00 -0.12 -0.04 0.97 0.95 1x8eA1 VAL 54 HG23 0.20 -0.00 -0.24 -0.04 0.95 0.87 1x8eA1 TYR 55 H 0.14 0.57 0.22 -0.55 8.29 8.67 1x8eA1 TYR 55 HA 0.03 0.17 0.78 -0.75 4.56 4.79 1x8eA1 TYR 55 HB2 0.04 0.00 0.27 -0.04 3.06 3.33 1x8eA1 TYR 55 HB3 0.05 -0.06 0.10 -0.04 2.98 3.02 1x8eA1 TYR 55 HD2 0.02 0.06 -0.14 -0.04 7.15 7.05 1x8eA1 TYR 55 HE2 0.02 0.03 -0.13 -0.04 6.85 6.74 1x8eA1 ALA 56 H 0.07 0.49 0.11 -0.55 8.40 8.52 1x8eA1 ALA 56 HA 0.06 0.17 0.59 -0.75 4.34 4.40 1x8eA1 ALA 56 HB3 0.08 0.00 0.05 -0.04 1.41 1.50 1x8eA1 VAL 57 H -0.29 0.82 0.33 -0.55 8.24 8.55 1x8eA1 VAL 57 HA -0.16 0.11 0.74 -0.75 4.13 4.07 1x8eA1 VAL 57 HB -1.64 -0.06 0.22 -0.04 2.12 0.61 1x8eA1 VAL 57 HG13 0.01 0.01 -0.05 -0.04 0.97 0.89 1x8eA1 VAL 57 HG23 -0.12 0.02 -0.19 -0.04 0.95 0.62 1x8eA1 GLU 58 H -0.08 0.22 0.04 -0.55 8.60 8.25 1x8eA1 GLU 58 HA -0.11 0.06 0.86 -0.75 4.29 4.35 1x8eA1 GLU 58 HB2 0.01 0.08 -0.04 -0.04 2.09 2.11 1x8eA1 GLU 58 HB3 0.02 0.01 0.03 -0.04 1.99 2.02 1x8eA1 GLU 58 HG2 0.06 0.01 -0.13 -0.04 2.34 2.24 1x8eA1 GLU 58 HG3 -0.00 -0.07 -0.11 -0.04 2.34 2.12 1x8eA1 GLN 59 H -0.02 0.09 0.11 -0.55 8.47 8.10 1x8eA1 GLN 59 HA 0.02 0.15 0.62 -0.75 4.36 4.39 1x8eA1 GLN 59 HB2 0.02 0.02 0.04 -0.04 2.15 2.19 1x8eA1 GLN 59 HB3 0.04 -0.10 0.20 -0.04 2.02 2.13 1x8eA1 GLN 59 HG2 0.03 0.04 0.04 -0.04 2.40 2.47 1x8eA1 GLN 59 HG3 0.06 0.01 0.07 -0.04 2.39 2.48 1x8eA1 GLN 59 HE21 0.38 0.00 -0.11 -0.04 6.97 7.20 1x8eA1 GLN 59 HE22 0.21 0.05 -0.14 -0.04 7.69 7.78 1x8eA1 GLU 60 H 0.03 0.10 0.11 -0.55 8.60 8.30 1x8eA1 GLU 60 HA 0.02 0.17 0.76 -0.75 4.29 4.49 1x8eA1 GLU 60 HB2 0.02 -0.00 0.08 -0.04 2.09 2.15 1x8eA1 GLU 60 HB3 0.02 0.04 0.14 -0.04 1.99 2.15 1x8eA1 GLU 60 HG2 0.02 0.01 0.07 -0.04 2.34 2.40 1x8eA1 GLU 60 HG3 0.03 -0.02 0.14 -0.04 2.34 2.44 1x8eA1 GLU 61 H 0.03 0.17 0.00 -0.55 8.60 8.26 1x8eA1 GLU 61 HA 0.03 0.06 0.32 -0.75 4.29 3.94 1x8eA1 GLU 61 HB2 0.03 -0.05 0.13 -0.04 2.09 2.15 1x8eA1 GLU 61 HB3 0.04 0.03 0.05 -0.04 1.99 2.06 1x8eA1 GLU 61 HG2 0.06 -0.02 0.05 -0.04 2.34 2.39 1x8eA1 GLU 61 HG3 0.06 0.07 0.06 -0.04 2.34 2.49 1x8eA1 LYS 62 H 0.02 0.44 -0.03 -0.55 8.42 8.30 1x8eA1 LYS 62 HA 0.02 0.15 0.67 -0.75 4.32 4.40 1x8eA1 LYS 62 HB2 0.02 -0.02 -0.06 -0.04 1.87 1.76 1x8eA1 LYS 62 HB3 0.02 -0.03 -0.03 -0.04 1.79 1.71 1x8eA1 LYS 62 HG2 0.02 0.25 0.02 -0.04 1.46 1.70 1x8eA1 LYS 62 HG3 0.01 -0.06 0.08 -0.04 1.46 1.45 1x8eA1 LYS 62 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1x8eA1 LYS 62 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1x8eA1 LYS 62 HE2 0.02 0.06 0.01 -0.04 2.99 3.04 1x8eA1 LYS 62 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1x8eA1 GLU 63 H 0.01 0.14 0.15 -0.55 8.60 8.35 1x8eA1 GLU 63 HA 0.01 0.02 0.55 -0.75 4.29 4.11 1x8eA1 GLU 63 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 1x8eA1 GLU 63 HB3 0.01 0.00 0.15 -0.04 1.99 2.12 1x8eA1 GLU 63 HG2 0.01 0.03 -0.33 -0.04 2.34 2.01 1x8eA1 GLU 63 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1x8eA1 GLY 64 H 0.01 0.13 0.17 -0.55 8.43 8.19 1x8eA1 GLY 64 HA2 0.02 0.01 0.36 -0.51 4.01 3.89 1x8eA1 GLY 64 HA3 0.02 0.14 0.61 -0.51 4.01 4.27 1x8eA1 ASP 65 H 0.02 0.33 -0.36 -0.55 8.40 7.83 1x8eA1 ASP 65 HA 0.02 0.12 0.46 -0.75 4.63 4.48 1x8eA1 ASP 65 HB2 0.02 0.01 0.00 -0.04 2.71 2.70 1x8eA1 ASP 65 HB3 0.02 -0.04 0.06 -0.04 2.70 2.70 1x8eA1 LEU 66 H 0.01 0.20 0.22 -0.55 8.37 8.26 1x8eA1 LEU 66 HA -0.03 0.19 1.13 -0.75 4.35 4.89 1x8eA1 LEU 66 HB2 0.02 -0.05 0.10 -0.04 1.64 1.67 1x8eA1 LEU 66 HB3 0.00 0.12 0.01 -0.04 1.64 1.73 1x8eA1 LEU 66 HG 0.01 -0.02 -0.22 -0.04 1.64 1.37 1x8eA1 LEU 66 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.84 1x8eA1 LEU 66 HD23 0.01 0.02 -0.17 -0.04 0.89 0.71 1x8eA1 ASN 67 H -0.20 0.40 0.16 -0.55 8.53 8.34 1x8eA1 ASN 67 HA -0.17 0.21 0.92 -0.75 4.76 4.96 1x8eA1 ASN 67 HB2 -1.13 -0.02 -0.03 -0.04 2.88 1.66 1x8eA1 ASN 67 HB3 -0.56 0.04 -0.05 -0.04 2.79 2.17 1x8eA1 ASN 67 HD21 0.09 0.06 -0.02 -0.04 7.03 7.12 1x8eA1 ASN 67 HD22 0.11 0.02 -0.10 -0.04 7.74 7.73 1x8eA1 PHE 68 H -0.43 0.46 0.28 -0.55 8.34 8.09 1x8eA1 PHE 68 HA -0.16 0.33 0.76 -0.75 4.62 4.79 1x8eA1 PHE 68 HB2 -0.01 -0.04 0.17 -0.04 3.15 3.22 1x8eA1 PHE 68 HB3 -0.06 0.02 0.08 -0.04 3.06 3.05 1x8eA1 PHE 68 HD2 -0.01 -0.01 -0.15 -0.04 7.28 7.07 1x8eA1 PHE 68 HE2 0.01 0.00 -0.07 -0.04 7.38 7.28 1x8eA1 PHE 68 HZ 0.13 -0.02 -0.06 -0.04 7.32 7.32 1x8eA1 ALA 69 H 0.27 0.37 0.31 -0.55 8.40 8.80 1x8eA1 ALA 69 HA 0.16 0.24 0.82 -0.75 4.34 4.82 1x8eA1 ALA 69 HB3 0.34 -0.00 -0.22 -0.04 1.41 1.48 1x8eA1 THR 70 H 0.20 0.36 0.27 -0.55 8.28 8.56 1x8eA1 THR 70 HA 0.03 0.46 1.37 -0.75 4.39 5.50 1x8eA1 THR 70 HB -0.01 -0.04 0.07 -0.04 4.32 4.30 1x8eA1 THR 70 HG23 0.06 -0.04 -0.09 -0.04 1.22 1.12 1x8eA1 THR 71 H -0.51 0.45 0.35 -0.55 8.28 8.01 1x8eA1 THR 71 HA -0.09 0.42 1.02 -0.75 4.39 4.99 1x8eA1 THR 71 HB -1.97 -0.07 0.07 -0.04 4.32 2.30 1x8eA1 THR 71 HG23 0.04 -0.00 -0.31 -0.04 1.22 0.91 1x8eA1 VAL 72 H -0.01 0.43 0.19 -0.55 8.24 8.30 1x8eA1 VAL 72 HA -0.16 0.20 0.77 -0.75 4.13 4.18 1x8eA1 VAL 72 HB 0.01 -0.14 0.17 -0.04 2.12 2.12 1x8eA1 VAL 72 HG13 -0.49 0.00 -0.19 -0.04 0.97 0.25 1x8eA1 VAL 72 HG23 0.10 0.00 -0.12 -0.04 0.95 0.89 1x8eA1 LEU 73 H -0.00 0.91 0.15 -0.55 8.37 8.88 1x8eA1 LEU 73 HA 0.30 0.16 0.90 -0.75 4.35 4.96 1x8eA1 LEU 73 HB2 0.28 -0.04 -0.04 -0.04 1.64 1.81 1x8eA1 LEU 73 HB3 0.35 -0.07 0.12 -0.04 1.64 2.00 1x8eA1 LEU 73 HG 0.18 -0.11 -0.18 -0.04 1.64 1.49 1x8eA1 LEU 73 HD13 0.30 0.01 -0.27 -0.04 0.93 0.92 1x8eA1 LEU 73 HD23 0.28 0.05 -0.25 -0.04 0.89 0.93 1x8eA1 TYR 74 H 0.57 0.45 0.08 -0.55 8.29 8.83 1x8eA1 TYR 74 HA 0.16 -0.03 0.37 -0.75 4.56 4.32 1x8eA1 TYR 74 HB2 0.27 0.16 0.02 -0.04 3.06 3.47 1x8eA1 TYR 74 HB3 0.17 0.06 0.04 -0.04 2.98 3.21 1x8eA1 TYR 74 HD2 0.12 0.06 -0.17 -0.04 7.15 7.12 1x8eA1 TYR 74 HE2 0.06 -0.04 -0.07 -0.04 6.85 6.76 1x8eA1 PRO 75 HA 0.07 0.08 0.46 -0.51 4.44 4.54 1x8eA1 PRO 75 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 1x8eA1 PRO 75 HB3 0.05 0.02 -0.23 -0.04 2.02 1.82 1x8eA1 PRO 75 HG2 0.07 -0.01 0.01 -0.04 2.03 2.06 1x8eA1 PRO 75 HG3 0.08 0.15 -0.14 -0.04 2.03 2.07 1x8eA1 PRO 75 HD2 0.30 0.05 0.13 -0.04 3.68 4.12 1x8eA1 PRO 75 HD3 0.12 0.05 -0.09 -0.04 3.65 3.69 1x8eA1 GLY 76 H -0.20 0.31 0.27 -0.55 8.43 8.26 1x8eA1 GLY 76 HA2 -0.49 0.01 0.24 -0.51 4.01 3.26 1x8eA1 GLY 76 HA3 -1.96 0.13 0.61 -0.51 4.01 2.29 1x8eA1 LYS 77 H -0.47 0.31 0.19 -0.55 8.42 7.89 1x8eA1 LYS 77 HA -0.09 0.31 0.62 -0.75 4.32 4.42 1x8eA1 LYS 77 HB2 -0.18 -0.07 -0.10 -0.04 1.87 1.48 1x8eA1 LYS 77 HB3 -0.16 0.06 -0.36 -0.04 1.79 1.29 1x8eA1 LYS 77 HG2 -0.47 -0.04 -0.45 -0.04 1.46 0.47 1x8eA1 LYS 77 HG3 -0.33 0.21 -0.19 -0.04 1.46 1.11 1x8eA1 LYS 77 HD2 -0.15 0.03 -0.20 -0.04 1.69 1.32 1x8eA1 LYS 77 HD3 -0.17 -0.05 -0.15 -0.04 1.68 1.27 1x8eA1 LYS 77 HE2 -0.68 0.01 -0.09 -0.04 2.99 2.19 1x8eA1 LYS 77 HE3 -0.19 -0.04 -0.07 -0.04 2.99 2.65 1x8eA1 VAL 78 H -0.05 0.74 -0.07 -0.55 8.24 8.31 1x8eA1 VAL 78 HA -0.08 0.12 0.64 -0.75 4.13 4.06 1x8eA1 VAL 78 HB -0.40 0.01 0.16 -0.04 2.12 1.84 1x8eA1 VAL 78 HG13 -0.12 -0.01 -0.06 -0.04 0.97 0.74 1x8eA1 VAL 78 HG23 -0.82 0.03 -0.19 -0.04 0.95 -0.07 1x8eA1 GLY 79 H -0.04 0.26 -0.06 -0.55 8.43 8.05 1x8eA1 GLY 79 HA2 -0.02 0.06 0.33 -0.51 4.01 3.87 1x8eA1 GLY 79 HA3 0.00 -0.01 0.55 -0.51 4.01 4.04 1x8eA1 LYS 80 H -0.02 0.11 0.29 -0.55 8.42 8.24 1x8eA1 LYS 80 HA -0.15 0.23 0.82 -0.75 4.32 4.47 1x8eA1 LYS 80 HB2 -0.05 -0.01 0.04 -0.04 1.87 1.81 1x8eA1 LYS 80 HB3 -0.10 0.03 0.14 -0.04 1.79 1.83 1x8eA1 LYS 80 HG2 -0.06 0.08 -0.04 -0.04 1.46 1.40 1x8eA1 LYS 80 HG3 -0.03 -0.10 -0.01 -0.04 1.46 1.28 1x8eA1 LYS 80 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1x8eA1 LYS 80 HD3 -0.04 0.07 0.02 -0.04 1.68 1.69 1x8eA1 LYS 80 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1x8eA1 LYS 80 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 1x8eA1 GLU 81 H -0.02 0.28 0.03 -0.55 8.60 8.34 1x8eA1 GLU 81 HA -0.03 0.21 0.75 -0.75 4.29 4.47 1x8eA1 GLU 81 HB2 0.13 -0.12 0.07 -0.04 2.09 2.13 1x8eA1 GLU 81 HB3 0.20 0.03 0.20 -0.04 1.99 2.38 1x8eA1 GLU 81 HG2 0.42 0.20 -0.14 -0.04 2.34 2.78 1x8eA1 GLU 81 HG3 0.28 0.09 0.11 -0.04 2.34 2.78 1x8eA1 PHE 82 H 0.20 0.55 0.36 -0.55 8.34 8.90 1x8eA1 PHE 82 HA 0.07 0.16 0.56 -0.75 4.62 4.66 1x8eA1 PHE 82 HB2 0.10 -0.06 0.06 -0.04 3.15 3.21 1x8eA1 PHE 82 HB3 0.12 0.22 0.04 -0.04 3.06 3.40 1x8eA1 PHE 82 HD2 -0.02 0.04 -0.08 -0.04 7.28 7.17 1x8eA1 PHE 82 HE2 -0.03 -0.00 -0.18 -0.04 7.38 7.13 1x8eA1 PHE 82 HZ -0.02 -0.01 -0.11 -0.04 7.32 7.15 1x8eA1 PHE 83 H 0.43 0.37 0.18 -0.55 8.34 8.77 1x8eA1 PHE 83 HA 0.08 -0.03 0.31 -0.75 4.62 4.23 1x8eA1 PHE 83 HB2 0.17 0.01 0.13 -0.04 3.15 3.42 1x8eA1 PHE 83 HB3 0.17 0.07 -0.07 -0.04 3.06 3.19 1x8eA1 PHE 83 HD2 0.05 0.15 -0.29 -0.04 7.28 7.14 1x8eA1 PHE 83 HE2 -0.08 0.06 -0.28 -0.04 7.38 7.04 1x8eA1 PHE 83 HZ -0.07 -0.04 -0.08 -0.04 7.32 7.09 1x8eA1 PHE 84 H -0.07 0.21 0.19 -0.55 8.34 8.11 1x8eA1 PHE 84 HA 0.10 0.07 0.68 -0.75 4.62 4.71 1x8eA1 PHE 84 HB2 -0.07 0.02 0.07 -0.04 3.15 3.14 1x8eA1 PHE 84 HB3 0.07 -0.01 -0.09 -0.04 3.06 2.99 1x8eA1 PHE 84 HD2 -0.03 0.09 -0.33 -0.04 7.28 6.96 1x8eA1 PHE 84 HE2 -0.17 -0.08 -0.10 -0.04 7.38 6.98 1x8eA1 PHE 84 HZ -0.46 0.15 -0.21 -0.04 7.32 6.76 1x8eA1 THR 85 H 0.05 0.35 0.23 -0.55 8.28 8.36 1x8eA1 THR 85 HA -0.82 0.12 0.59 -0.75 4.39 3.54 1x8eA1 THR 85 HB -0.21 -0.11 0.10 -0.04 4.32 4.06 1x8eA1 THR 85 HG23 -0.37 0.03 -0.06 -0.04 1.22 0.78 1x8eA1 LYS 86 H 0.03 0.08 0.08 -0.55 8.42 8.06 1x8eA1 LYS 86 HA -0.09 0.13 0.19 -0.75 4.32 3.79 1x8eA1 LYS 86 HB2 0.09 -0.08 0.08 -0.04 1.87 1.92 1x8eA1 LYS 86 HB3 0.06 0.06 -0.07 -0.04 1.79 1.80 1x8eA1 LYS 86 HG2 -0.77 0.02 0.00 -0.04 1.46 0.68 1x8eA1 LYS 86 HG3 -0.29 0.00 -0.03 -0.04 1.46 1.11 1x8eA1 LYS 86 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1x8eA1 LYS 86 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.62 1x8eA1 LYS 86 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 1x8eA1 LYS 86 HE3 -0.03 0.23 0.08 -0.04 2.99 3.23 1x8eA1 GLY 87 H 0.12 -0.10 -0.23 -0.55 8.43 7.67 1x8eA1 GLY 87 HA2 0.09 0.07 0.34 -0.51 4.01 4.00 1x8eA1 GLY 87 HA3 0.24 0.22 0.59 -0.51 4.01 4.55 1x8eA1 HIS 88 H 0.22 0.44 0.23 -0.55 8.41 8.76 1x8eA1 HIS 88 HA 0.20 0.10 0.72 -0.75 4.63 4.90 1x8eA1 HIS 88 HB2 0.22 0.03 0.05 -0.04 3.26 3.53 1x8eA1 HIS 88 HB3 0.08 0.05 -0.04 -0.04 3.20 3.26 1x8eA1 HIS 88 HD2 0.00 0.03 -0.11 -0.04 6.97 6.84 1x8eA1 HIS 88 HE1 0.06 -0.08 -0.08 -0.04 7.75 7.60 1x8eA1 PHE 89 H 0.29 0.21 0.09 -0.55 8.34 8.39 1x8eA1 PHE 89 HA -0.03 0.13 0.41 -0.75 4.62 4.38 1x8eA1 PHE 89 HB2 0.02 -0.06 -0.08 -0.04 3.15 2.99 1x8eA1 PHE 89 HB3 0.04 0.16 -0.02 -0.04 3.06 3.20 1x8eA1 PHE 89 HD2 -0.07 -0.04 -0.05 -0.04 7.28 7.07 1x8eA1 PHE 89 HE2 -0.08 0.02 -0.10 -0.04 7.38 7.18 1x8eA1 PHE 89 HZ -0.09 -0.06 -0.04 -0.04 7.32 7.10 1x8eA1 HIS 90 H 0.29 0.15 -0.07 -0.55 8.41 8.23 1x8eA1 HIS 90 HA 0.07 0.19 0.01 -0.75 4.63 4.15 1x8eA1 HIS 90 HB2 0.10 -0.00 -0.12 -0.04 3.26 3.19 1x8eA1 HIS 90 HB3 0.04 0.04 -0.11 -0.04 3.20 3.13 1x8eA1 HIS 90 HD2 -0.09 0.21 -0.13 -0.04 6.97 6.91 1x8eA1 HIS 90 HE1 -0.04 0.07 -0.23 -0.04 7.75 7.51 1x8eA1 ALA 91 H 0.13 0.37 -0.02 -0.55 8.40 8.32 1x8eA1 ALA 91 HA 0.07 0.10 0.63 -0.75 4.34 4.40 1x8eA1 ALA 91 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 1x8eA1 LYS 92 H 0.03 0.57 0.21 -0.55 8.42 8.68 1x8eA1 LYS 92 HA 0.00 0.08 0.77 -0.75 4.32 4.41 1x8eA1 LYS 92 HB2 -0.03 0.08 0.26 -0.04 1.87 2.13 1x8eA1 LYS 92 HB3 -0.03 -0.11 -0.01 -0.04 1.79 1.60 1x8eA1 LYS 92 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 1x8eA1 LYS 92 HG3 0.00 0.04 0.03 -0.04 1.46 1.50 1x8eA1 LYS 92 HD2 -0.01 0.03 0.00 -0.04 1.69 1.68 1x8eA1 LYS 92 HD3 -0.00 -0.08 0.00 -0.04 1.68 1.56 1x8eA1 LYS 92 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 1x8eA1 LYS 92 HE3 0.01 0.05 0.02 -0.04 2.99 3.03 1x8eA1 LEU 93 H -0.04 0.17 0.05 -0.55 8.37 7.99 1x8eA1 LEU 93 HA 0.06 0.14 -0.06 -0.75 4.35 3.74 1x8eA1 LEU 93 HB2 -0.09 -0.03 0.11 -0.04 1.64 1.59 1x8eA1 LEU 93 HB3 -0.26 -0.03 -0.00 -0.04 1.64 1.30 1x8eA1 LEU 93 HG 0.00 0.09 -0.06 -0.04 1.64 1.63 1x8eA1 LEU 93 HD13 0.08 0.00 0.03 -0.04 0.93 1.00 1x8eA1 LEU 93 HD23 0.12 0.02 -0.12 -0.04 0.89 0.87 1x8eA1 ASP 94 H -0.22 0.06 -0.14 -0.55 8.40 7.56 1x8eA1 ASP 94 HA -0.49 0.06 0.51 -0.75 4.63 3.95 1x8eA1 ASP 94 HB2 -0.14 0.04 0.12 -0.04 2.71 2.68 1x8eA1 ASP 94 HB3 -0.56 -0.02 0.04 -0.04 2.70 2.11 1x8eA1 ARG 95 H -0.03 0.25 -0.55 -0.55 8.46 7.57 1x8eA1 ARG 95 HA 0.00 0.02 0.80 -0.75 4.34 4.40 1x8eA1 ARG 95 HB2 -0.09 0.09 0.08 -0.04 1.90 1.94 1x8eA1 ARG 95 HB3 -0.08 0.12 0.08 -0.04 1.80 1.88 1x8eA1 ARG 95 HG2 -0.13 0.09 0.01 -0.04 1.67 1.59 1x8eA1 ARG 95 HG3 -0.08 -0.09 -0.03 -0.04 1.67 1.43 1x8eA1 ARG 95 HD2 -0.03 0.07 -0.30 -0.04 3.22 2.92 1x8eA1 ARG 95 HD3 -0.04 -0.09 -0.25 -0.04 3.22 2.79 1x8eA1 ALA 96 H 0.04 0.02 0.14 -0.55 8.40 8.06 1x8eA1 ALA 96 HA -0.07 0.39 0.70 -0.75 4.34 4.61 1x8eA1 ALA 96 HB3 -0.02 -0.04 0.12 -0.04 1.41 1.43 1x8eA1 GLU 97 H -0.13 0.52 0.32 -0.55 8.60 8.76 1x8eA1 GLU 97 HA 0.12 0.24 0.73 -0.75 4.29 4.63 1x8eA1 GLU 97 HB2 -0.02 -0.02 -0.02 -0.04 2.09 1.99 1x8eA1 GLU 97 HB3 0.31 -0.07 -0.11 -0.04 1.99 2.08 1x8eA1 GLU 97 HG2 0.26 0.04 0.12 -0.04 2.34 2.72 1x8eA1 GLU 97 HG3 0.23 0.07 -0.31 -0.04 2.34 2.28 1x8eA1 VAL 98 H 0.09 0.58 0.31 -0.55 8.24 8.67 1x8eA1 VAL 98 HA 0.11 0.36 1.18 -0.75 4.13 5.02 1x8eA1 VAL 98 HB 0.06 -0.03 0.15 -0.04 2.12 2.26 1x8eA1 VAL 98 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 1x8eA1 VAL 98 HG23 0.13 -0.02 -0.11 -0.04 0.95 0.91 1x8eA1 TYR 99 H 0.21 0.56 0.28 -0.55 8.29 8.80 1x8eA1 TYR 99 HA 0.02 0.27 1.01 -0.75 4.56 5.10 1x8eA1 TYR 99 HB2 -0.12 -0.01 0.04 -0.04 3.06 2.92 1x8eA1 TYR 99 HB3 -0.18 -0.01 -0.08 -0.04 2.98 2.67 1x8eA1 TYR 99 HD2 -0.39 -0.02 -0.29 -0.04 7.15 6.41 1x8eA1 TYR 99 HE2 -0.06 0.01 -0.19 -0.04 6.85 6.56 1x8eA1 VAL 100 H 0.04 0.47 0.28 -0.55 8.24 8.49 1x8eA1 VAL 100 HA -0.01 0.19 0.97 -0.75 4.13 4.53 1x8eA1 VAL 100 HB -0.05 -0.05 0.13 -0.04 2.12 2.10 1x8eA1 VAL 100 HG13 -0.11 -0.01 -0.24 -0.04 0.97 0.57 1x8eA1 VAL 100 HG23 -0.02 -0.00 -0.29 -0.04 0.95 0.60 1x8eA1 ALA 101 H -0.03 0.66 0.18 -0.55 8.40 8.67 1x8eA1 ALA 101 HA -0.13 0.07 0.59 -0.75 4.34 4.11 1x8eA1 ALA 101 HB3 0.02 -0.04 -0.08 -0.04 1.41 1.27 1x8eA1 LEU 102 H -0.22 0.50 0.34 -0.55 8.37 8.44 1x8eA1 LEU 102 HA -0.23 0.11 0.90 -0.75 4.35 4.37 1x8eA1 LEU 102 HB2 -0.22 0.08 -0.02 -0.04 1.64 1.44 1x8eA1 LEU 102 HB3 -0.31 0.01 0.01 -0.04 1.64 1.32 1x8eA1 LEU 102 HG -0.25 0.01 -0.12 -0.04 1.64 1.24 1x8eA1 LEU 102 HD13 -0.39 -0.03 -0.17 -0.04 0.93 0.31 1x8eA1 LEU 102 HD23 -0.72 0.03 -0.23 -0.04 0.89 -0.08 1x8eA1 LYS 103 H -0.17 0.32 0.23 -0.55 8.42 8.25 1x8eA1 LYS 103 HA 0.00 0.04 0.65 -0.75 4.32 4.26 1x8eA1 LYS 103 HB2 -0.01 0.18 -0.18 -0.04 1.87 1.82 1x8eA1 LYS 103 HB3 -0.03 -0.02 0.11 -0.04 1.79 1.81 1x8eA1 LYS 103 HG2 0.02 -0.02 0.02 -0.04 1.46 1.45 1x8eA1 LYS 103 HG3 0.02 -0.02 0.12 -0.04 1.46 1.55 1x8eA1 LYS 103 HD2 0.02 -0.03 0.12 -0.04 1.69 1.76 1x8eA1 LYS 103 HD3 0.00 0.05 0.01 -0.04 1.68 1.70 1x8eA1 LYS 103 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1x8eA1 LYS 103 HE3 0.03 -0.04 0.04 -0.04 2.99 2.98 1x8eA1 GLY 104 H 0.08 0.18 0.19 -0.55 8.43 8.33 1x8eA1 GLY 104 HA2 0.11 -0.01 0.22 -0.51 4.01 3.82 1x8eA1 GLY 104 HA3 0.25 0.28 0.65 -0.51 4.01 4.69 1x8eA1 LYS 105 H 0.12 0.19 0.16 -0.55 8.42 8.34 1x8eA1 LYS 105 HA 0.04 0.28 1.02 -0.75 4.32 4.91 1x8eA1 LYS 105 HB2 0.01 -0.03 0.03 -0.04 1.87 1.83 1x8eA1 LYS 105 HB3 -0.05 -0.10 0.11 -0.04 1.79 1.70 1x8eA1 LYS 105 HG2 -0.05 0.02 -0.08 -0.04 1.46 1.30 1x8eA1 LYS 105 HG3 -0.07 0.08 0.05 -0.04 1.46 1.48 1x8eA1 LYS 105 HD2 0.00 0.04 0.08 -0.04 1.69 1.77 1x8eA1 LYS 105 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1x8eA1 LYS 105 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 1x8eA1 LYS 105 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1x8eA1 GLY 106 H -0.27 0.67 0.28 -0.55 8.43 8.56 1x8eA1 GLY 106 HA2 -0.45 -0.08 0.66 -0.51 4.01 3.63 1x8eA1 GLY 106 HA3 -1.48 0.08 0.50 -0.51 4.01 2.60 1x8eA1 GLY 107 H -0.47 0.47 0.36 -0.55 8.43 8.24 1x8eA1 GLY 107 HA2 -0.59 0.09 0.46 -0.51 4.01 3.45 1x8eA1 GLY 107 HA3 -1.21 0.03 0.41 -0.51 4.01 2.73 1x8eA1 MET 108 H -0.98 0.63 0.31 -0.55 8.47 7.89 1x8eA1 MET 108 HA -0.24 0.23 1.12 -0.75 4.52 4.88 1x8eA1 MET 108 HB2 -0.38 -0.06 -0.15 -0.04 2.15 1.52 1x8eA1 MET 108 HB3 -0.36 -0.03 0.04 -0.04 2.03 1.64 1x8eA1 MET 108 HG2 -0.23 0.16 -0.27 -0.04 2.63 2.25 1x8eA1 MET 108 HG3 -0.39 -0.02 -0.16 -0.04 2.56 1.95 1x8eA1 MET 108 HE3 -0.90 -0.02 -0.20 -0.04 2.10 0.94 1x8eA1 LEU 109 H -0.05 0.70 0.35 -0.55 8.37 8.82 1x8eA1 LEU 109 HA 0.28 0.13 0.83 -0.75 4.35 4.83 1x8eA1 LEU 109 HB2 -0.04 -0.03 0.02 -0.04 1.64 1.55 1x8eA1 LEU 109 HB3 -0.36 -0.04 0.02 -0.04 1.64 1.23 1x8eA1 LEU 109 HG -0.09 -0.06 -0.16 -0.04 1.64 1.29 1x8eA1 LEU 109 HD13 -0.34 0.03 -0.14 -0.04 0.93 0.43 1x8eA1 LEU 109 HD23 0.07 0.02 -0.09 -0.04 0.89 0.85 1x8eA1 LEU 110 H 0.11 0.75 0.42 -0.55 8.37 9.11 1x8eA1 LEU 110 HA 0.18 0.35 0.93 -0.75 4.35 5.05 1x8eA1 LEU 110 HB2 -0.10 -0.08 0.08 -0.04 1.64 1.50 1x8eA1 LEU 110 HB3 0.17 0.03 0.09 -0.04 1.64 1.90 1x8eA1 LEU 110 HG -0.06 0.07 -0.33 -0.04 1.64 1.27 1x8eA1 LEU 110 HD13 -0.22 0.02 -0.26 -0.04 0.93 0.42 1x8eA1 LEU 110 HD23 -0.29 0.01 -0.09 -0.04 0.89 0.49 1x8eA1 GLN 111 H 0.29 0.51 0.19 -0.55 8.47 8.92 1x8eA1 GLN 111 HA 0.28 0.21 0.37 -0.75 4.36 4.47 1x8eA1 GLN 111 HB2 -0.14 -0.10 -0.14 -0.04 2.15 1.73 1x8eA1 GLN 111 HB3 0.04 -0.00 -0.23 -0.04 2.02 1.78 1x8eA1 GLN 111 HG2 -0.26 -0.05 -0.14 -0.04 2.40 1.91 1x8eA1 GLN 111 HG3 -0.24 0.13 -0.23 -0.04 2.39 2.01 1x8eA1 GLN 111 HE21 -0.40 0.17 0.01 -0.04 6.97 6.70 1x8eA1 GLN 111 HE22 -0.22 0.01 -0.08 -0.04 7.69 7.36 1x8eA1 THR 112 H -0.51 0.34 0.21 -0.55 8.28 7.77 1x8eA1 THR 112 HA -0.81 0.30 0.54 -0.75 4.39 3.67 1x8eA1 THR 112 HB -0.47 0.09 0.21 -0.04 4.32 4.10 1x8eA1 THR 112 HG23 -1.13 0.10 0.11 -0.04 1.22 0.26 1x8eA1 PRO 113 HA 0.26 0.15 0.51 -0.51 4.44 4.85 1x8eA1 PRO 113 HB2 -0.00 -0.04 0.04 -0.04 2.28 2.24 1x8eA1 PRO 113 HB3 -0.01 0.04 0.13 -0.04 2.02 2.15 1x8eA1 PRO 113 HG2 0.04 -0.03 0.14 -0.04 2.03 2.14 1x8eA1 PRO 113 HG3 0.17 0.10 0.17 -0.04 2.03 2.43 1x8eA1 PRO 113 HD2 -0.18 -0.02 0.30 -0.04 3.68 3.73 1x8eA1 PRO 113 HD3 -0.10 0.65 0.41 -0.04 3.65 4.56 1x8eA1 GLU 114 H -0.05 0.01 -0.25 -0.55 8.60 7.78 1x8eA1 GLU 114 HA 0.11 0.20 0.63 -0.75 4.29 4.47 1x8eA1 GLU 114 HB2 0.00 -0.07 -0.03 -0.04 2.09 1.96 1x8eA1 GLU 114 HB3 0.06 0.04 0.07 -0.04 1.99 2.11 1x8eA1 GLU 114 HG2 -0.01 0.02 -0.00 -0.04 2.34 2.31 1x8eA1 GLU 114 HG3 -0.00 0.02 -0.09 -0.04 2.34 2.22 1x8eA1 GLY 115 H -0.05 0.19 -0.32 -0.55 8.43 7.71 1x8eA1 GLY 115 HA2 -0.26 0.09 0.16 -0.51 4.01 3.49 1x8eA1 GLY 115 HA3 -0.22 0.16 0.53 -0.51 4.01 3.98 1x8eA1 ASP 116 H -0.10 -0.03 0.04 -0.55 8.40 7.76 1x8eA1 ASP 116 HA -0.00 0.15 0.87 -0.75 4.63 4.89 1x8eA1 ASP 116 HB2 -0.08 -0.09 0.17 -0.04 2.71 2.67 1x8eA1 ASP 116 HB3 0.06 0.07 0.01 -0.04 2.70 2.80 1x8eA1 ALA 117 H 0.04 0.14 0.18 -0.55 8.40 8.22 1x8eA1 ALA 117 HA 0.19 0.29 0.45 -0.75 4.34 4.51 1x8eA1 ALA 117 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.37 1x8eA1 LYS 118 H 0.19 0.71 0.36 -0.55 8.42 9.12 1x8eA1 LYS 118 HA 0.09 0.11 0.84 -0.75 4.32 4.60 1x8eA1 LYS 118 HB2 -0.01 0.03 -0.19 -0.04 1.87 1.67 1x8eA1 LYS 118 HB3 -0.19 -0.02 0.01 -0.04 1.79 1.55 1x8eA1 LYS 118 HG2 -0.28 -0.01 -0.07 -0.04 1.46 1.06 1x8eA1 LYS 118 HG3 -0.12 0.04 -0.22 -0.04 1.46 1.12 1x8eA1 LYS 118 HD2 0.02 -0.04 0.16 -0.04 1.69 1.80 1x8eA1 LYS 118 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1x8eA1 LYS 118 HE2 -0.03 0.03 0.06 -0.04 2.99 3.01 1x8eA1 LYS 118 HE3 -0.04 -0.03 0.03 -0.04 2.99 2.90 1x8eA1 TRP 119 H 0.17 0.22 0.19 -0.55 7.97 8.01 1x8eA1 TRP 119 HA -0.10 0.35 1.02 -0.75 4.62 5.13 1x8eA1 TRP 119 HB2 -0.06 -0.00 -0.06 -0.04 3.23 3.07 1x8eA1 TRP 119 HB3 -0.05 -0.02 0.11 -0.04 3.23 3.23 1x8eA1 TRP 119 HD1 -0.05 -0.01 -0.12 -0.04 7.22 7.00 1x8eA1 TRP 119 HE1 -0.07 -0.01 -0.16 -0.04 10.20 9.92 1x8eA1 TRP 119 HE3 -0.12 0.11 -0.28 -0.04 7.59 7.26 1x8eA1 TRP 119 HZ2 -0.15 0.01 -0.25 -0.04 7.44 7.02 1x8eA1 TRP 119 HZ3 -0.16 0.02 -0.46 -0.04 7.13 6.49 1x8eA1 TRP 119 HH2 -0.17 0.03 -0.26 -0.04 7.19 6.75 1x8eA1 ILE 120 H -0.76 0.53 0.28 -0.55 8.25 7.75 1x8eA1 ILE 120 HA -0.45 0.13 0.94 -0.75 4.18 4.05 1x8eA1 ILE 120 HB -0.41 -0.05 0.09 -0.04 1.89 1.48 1x8eA1 ILE 120 HG12 -0.25 -0.09 -0.67 -0.04 1.49 0.45 1x8eA1 ILE 120 HG13 -0.28 0.03 -0.13 -0.04 1.21 0.79 1x8eA1 ILE 120 HG23 -0.26 0.06 -0.07 -0.04 0.93 0.62 1x8eA1 ILE 120 HD13 -0.19 0.01 -0.02 -0.04 0.88 0.63 1x8eA1 SER 121 H -0.46 0.13 0.14 -0.55 8.46 7.72 1x8eA1 SER 121 HA -0.63 0.17 0.67 -0.75 4.49 3.95 1x8eA1 SER 121 HB2 -0.19 -0.02 0.13 -0.04 3.95 3.83 1x8eA1 SER 121 HB3 -0.15 -0.02 -0.10 -0.04 3.93 3.62 1x8eA1 MET 122 H -0.22 0.57 0.18 -0.55 8.47 8.45 1x8eA1 MET 122 HA -0.07 0.10 0.77 -0.75 4.52 4.57 1x8eA1 MET 122 HB2 -0.11 -0.09 -0.37 -0.04 2.15 1.53 1x8eA1 MET 122 HB3 0.26 0.01 -0.19 -0.04 2.03 2.07 1x8eA1 MET 122 HG2 -0.10 0.05 -0.24 -0.04 2.63 2.30 1x8eA1 MET 122 HG3 -0.29 0.07 -0.59 -0.04 2.56 1.71 1x8eA1 MET 122 HE3 0.03 0.00 -0.27 -0.04 2.10 1.82 1x8eA1 GLU 123 H -0.01 0.14 0.11 -0.55 8.60 8.30 1x8eA1 GLU 123 HA 0.09 0.28 0.83 -0.75 4.29 4.74 1x8eA1 GLU 123 HB2 0.02 0.14 0.09 -0.04 2.09 2.30 1x8eA1 GLU 123 HB3 0.02 0.00 0.18 -0.04 1.99 2.16 1x8eA1 GLU 123 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.27 1x8eA1 GLU 123 HG3 -0.02 -0.12 -0.01 -0.04 2.34 2.14 1x8eA1 PRO 124 HA -0.01 0.02 0.13 -0.51 4.44 4.06 1x8eA1 PRO 124 HB2 0.02 0.00 0.03 -0.04 2.28 2.28 1x8eA1 PRO 124 HB3 0.01 0.20 -0.04 -0.04 2.02 2.15 1x8eA1 PRO 124 HG2 0.03 0.04 0.11 -0.04 2.03 2.17 1x8eA1 PRO 124 HG3 0.03 -0.16 0.03 -0.04 2.03 1.89 1x8eA1 PRO 124 HD2 0.04 0.07 0.24 -0.04 3.68 3.98 1x8eA1 PRO 124 HD3 0.09 0.53 0.30 -0.04 3.65 4.52 1x8eA1 GLY 125 H -0.03 0.46 0.14 -0.55 8.43 8.45 1x8eA1 GLY 125 HA2 -0.02 0.01 0.37 -0.51 4.01 3.86 1x8eA1 GLY 125 HA3 -0.01 0.12 0.68 -0.51 4.01 4.30 1x8eA1 THR 126 H -0.01 0.43 -0.26 -0.55 8.28 7.89 1x8eA1 THR 126 HA -0.03 0.04 0.57 -0.75 4.39 4.22 1x8eA1 THR 126 HB -0.03 -0.07 0.06 -0.04 4.32 4.24 1x8eA1 THR 126 HG23 -0.07 0.06 0.02 -0.04 1.22 1.19 1x8eA1 VAL 127 H -0.02 0.20 0.25 -0.55 8.24 8.12 1x8eA1 VAL 127 HA -0.00 0.25 0.97 -0.75 4.13 4.59 1x8eA1 VAL 127 HB -0.01 -0.06 0.20 -0.04 2.12 2.22 1x8eA1 VAL 127 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 1x8eA1 VAL 127 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.90 1x8eA1 VAL 128 H 0.02 0.44 0.17 -0.55 8.24 8.32 1x8eA1 VAL 128 HA -0.04 0.16 0.89 -0.75 4.13 4.38 1x8eA1 VAL 128 HB -0.07 -0.09 -0.00 -0.04 2.12 1.91 1x8eA1 VAL 128 HG13 -0.19 0.02 -0.23 -0.04 0.97 0.53 1x8eA1 VAL 128 HG23 -0.12 0.01 -0.26 -0.04 0.95 0.54 1x8eA1 TYR 129 H 0.07 0.20 0.13 -0.55 8.29 8.14 1x8eA1 TYR 129 HA -0.03 0.24 0.90 -0.75 4.56 4.92 1x8eA1 TYR 129 HB2 -0.04 -0.00 0.05 -0.04 3.06 3.03 1x8eA1 TYR 129 HB3 -0.08 -0.02 0.18 -0.04 2.98 3.02 1x8eA1 TYR 129 HD2 -0.06 -0.00 -0.02 -0.04 7.15 7.03 1x8eA1 TYR 129 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 1x8eA1 VAL 130 H -0.23 0.53 0.18 -0.55 8.24 8.17 1x8eA1 VAL 130 HA -0.43 0.13 0.75 -0.75 4.13 3.83 1x8eA1 VAL 130 HB -0.27 -0.15 0.20 -0.04 2.12 1.86 1x8eA1 VAL 130 HG13 -0.42 0.05 -0.16 -0.04 0.97 0.40 1x8eA1 VAL 130 HG23 -0.28 -0.00 -0.13 -0.04 0.95 0.49 1x8eA1 PRO 131 HA -0.47 0.04 0.44 -0.51 4.44 3.93 1x8eA1 PRO 131 HB2 0.28 0.14 -0.04 -0.04 2.28 2.62 1x8eA1 PRO 131 HB3 0.20 -0.04 0.07 -0.04 2.02 2.21 1x8eA1 PRO 131 HG2 -0.42 0.01 0.03 -0.04 2.03 1.60 1x8eA1 PRO 131 HG3 -0.09 0.02 0.03 -0.04 2.03 1.94 1x8eA1 PRO 131 HD2 -0.70 0.08 0.13 -0.04 3.68 3.15 1x8eA1 PRO 131 HD3 -0.55 0.29 0.29 -0.04 3.65 3.64 1x8eA1 PRO 132 HA 0.04 0.31 0.26 -0.51 4.44 4.55 1x8eA1 PRO 132 HB2 0.37 -0.04 -0.02 -0.04 2.28 2.55 1x8eA1 PRO 132 HB3 -0.02 -0.09 0.07 -0.04 2.02 1.94 1x8eA1 PRO 132 HG2 0.17 -0.03 0.05 -0.04 2.03 2.18 1x8eA1 PRO 132 HG3 0.09 0.13 -0.10 -0.04 2.03 2.10 1x8eA1 PRO 132 HD2 0.23 0.06 0.16 -0.04 3.68 4.08 1x8eA1 PRO 132 HD3 0.10 0.08 0.15 -0.04 3.65 3.95 1x8eA1 TYR 133 H -0.15 0.59 0.22 -0.55 8.29 8.40 1x8eA1 TYR 133 HA 0.10 0.01 0.31 -0.75 4.56 4.22 1x8eA1 TYR 133 HB2 -0.07 0.18 -0.06 -0.04 3.06 3.07 1x8eA1 TYR 133 HB3 -0.09 -0.07 0.16 -0.04 2.98 2.94 1x8eA1 TYR 133 HD2 0.04 0.06 -0.23 -0.04 7.15 6.98 1x8eA1 TYR 133 HE2 0.04 0.00 -0.04 -0.04 6.85 6.81 1x8eA1 TRP 134 H 0.22 0.39 -0.34 -0.55 7.97 7.69 1x8eA1 TRP 134 HA -0.10 0.12 0.80 -0.75 4.62 4.69 1x8eA1 TRP 134 HB2 -0.18 0.13 0.01 -0.04 3.23 3.15 1x8eA1 TRP 134 HB3 -0.17 0.02 -0.06 -0.04 3.23 2.97 1x8eA1 TRP 134 HD1 0.00 0.35 -0.25 -0.04 7.22 7.27 1x8eA1 TRP 134 HE1 0.03 -0.06 -0.06 -0.04 10.20 10.07 1x8eA1 TRP 134 HE3 -0.08 -0.02 -0.15 -0.04 7.59 7.31 1x8eA1 TRP 134 HZ2 0.01 -0.04 -0.05 -0.04 7.44 7.32 1x8eA1 TRP 134 HZ3 -0.03 0.08 -0.18 -0.04 7.13 6.96 1x8eA1 TRP 134 HH2 -0.01 -0.01 -0.12 -0.04 7.19 7.01 1x8eA1 ALA 135 H -0.52 0.51 0.26 -0.55 8.40 8.11 1x8eA1 ALA 135 HA -0.56 0.18 0.92 -0.75 4.34 4.12 1x8eA1 ALA 135 HB3 -1.36 -0.01 0.08 -0.04 1.41 0.08 1x8eA1 HIS 136 H 0.21 0.50 0.26 -0.55 8.41 8.82 1x8eA1 HIS 136 HA -0.02 0.36 0.72 -0.75 4.63 4.94 1x8eA1 HIS 136 HB2 -0.30 -0.05 -0.02 -0.04 3.26 2.86 1x8eA1 HIS 136 HB3 -0.17 0.12 -0.35 -0.04 3.20 2.75 1x8eA1 HIS 136 HD2 -0.84 -0.04 -0.20 -0.04 6.97 5.84 1x8eA1 HIS 136 HE1 -0.19 -0.05 -0.06 -0.04 7.75 7.41 1x8eA1 ARG 137 H -0.24 0.66 0.31 -0.55 8.46 8.63 1x8eA1 ARG 137 HA -0.32 -0.04 0.70 -0.75 4.34 3.93 1x8eA1 ARG 137 HB2 -0.47 0.04 -0.23 -0.04 1.90 1.20 1x8eA1 ARG 137 HB3 -0.88 0.00 -0.09 -0.04 1.80 0.79 1x8eA1 ARG 137 HG2 -0.35 -0.02 -0.51 -0.04 1.67 0.75 1x8eA1 ARG 137 HG3 -0.34 0.12 -0.13 -0.04 1.67 1.28 1x8eA1 ARG 137 HD2 -1.17 -0.07 -0.16 -0.04 3.22 1.77 1x8eA1 ARG 137 HD3 -1.44 -0.01 -0.17 -0.04 3.22 1.57 1x8eA1 THR 138 H -0.16 0.08 0.17 -0.55 8.28 7.83 1x8eA1 THR 138 HA -0.16 0.29 0.98 -0.75 4.39 4.75 1x8eA1 THR 138 HB -0.06 0.08 0.01 -0.04 4.32 4.32 1x8eA1 THR 138 HG23 -0.59 -0.01 -0.19 -0.04 1.22 0.39 1x8eA1 VAL 139 H -0.00 0.64 0.36 -0.55 8.24 8.69 1x8eA1 VAL 139 HA 0.21 0.30 1.05 -0.75 4.13 4.94 1x8eA1 VAL 139 HB 0.32 -0.10 -0.06 -0.04 2.12 2.24 1x8eA1 VAL 139 HG13 0.14 0.03 -0.32 -0.04 0.97 0.77 1x8eA1 VAL 139 HG23 0.17 0.00 -0.27 -0.04 0.95 0.81 1x8eA1 ASN 140 H 0.16 0.59 0.16 -0.55 8.53 8.89 1x8eA1 ASN 140 HA -0.24 0.09 1.01 -0.75 4.76 4.86 1x8eA1 ASN 140 HB2 0.18 0.01 -0.02 -0.04 2.88 3.01 1x8eA1 ASN 140 HB3 0.14 0.02 0.12 -0.04 2.79 3.03 1x8eA1 ASN 140 HD21 0.12 0.28 0.02 -0.04 7.03 7.41 1x8eA1 ASN 140 HD22 0.19 0.44 -0.12 -0.04 7.74 8.21 1x8eA1 ILE 141 H -0.32 0.37 0.26 -0.55 8.25 8.01 1x8eA1 ILE 141 HA -1.48 0.25 0.86 -0.75 4.18 3.06 1x8eA1 ILE 141 HB -0.50 -0.02 0.07 -0.04 1.89 1.40 1x8eA1 ILE 141 HG12 -0.21 -0.01 -0.22 -0.04 1.49 1.01 1x8eA1 ILE 141 HG13 -0.17 -0.01 -0.27 -0.04 1.21 0.72 1x8eA1 ILE 141 HG23 -0.26 0.01 -0.31 -0.04 0.93 0.33 1x8eA1 ILE 141 HD13 0.08 -0.01 -0.11 -0.04 0.88 0.80 1x8eA1 GLY 142 H -0.16 0.16 -0.01 -0.55 8.43 7.87 1x8eA1 GLY 142 HA2 -0.05 0.22 0.86 -0.51 4.01 4.53 1x8eA1 GLY 142 HA3 -0.04 -0.11 0.41 -0.51 4.01 3.76 1x8eA1 ASP 143 H 0.02 0.02 0.21 -0.55 8.40 8.09 1x8eA1 ASP 143 HA 0.03 0.21 0.65 -0.75 4.63 4.76 1x8eA1 ASP 143 HB2 0.02 -0.05 0.08 -0.04 2.71 2.72 1x8eA1 ASP 143 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 1x8eA1 GLU 144 H 0.04 -0.11 0.11 -0.55 8.60 8.08 1x8eA1 GLU 144 HA 0.05 0.26 0.90 -0.75 4.29 4.74 1x8eA1 GLU 144 HB2 0.04 0.15 0.04 -0.04 2.09 2.28 1x8eA1 GLU 144 HB3 0.04 0.03 0.12 -0.04 1.99 2.14 1x8eA1 GLU 144 HG2 0.03 0.02 -0.00 -0.04 2.34 2.34 1x8eA1 GLU 144 HG3 0.04 -0.19 0.12 -0.04 2.34 2.27 1x8eA1 PRO 145 HA 0.00 0.19 0.50 -0.51 4.44 4.62 1x8eA1 PRO 145 HB2 -0.10 0.00 -0.05 -0.04 2.28 2.09 1x8eA1 PRO 145 HB3 -0.35 0.01 -0.11 -0.04 2.02 1.52 1x8eA1 PRO 145 HG2 -0.06 0.02 0.05 -0.04 2.03 2.00 1x8eA1 PRO 145 HG3 -0.10 0.05 0.05 -0.04 2.03 1.99 1x8eA1 PRO 145 HD2 0.02 0.06 0.21 -0.04 3.68 3.92 1x8eA1 PRO 145 HD3 0.05 0.18 0.18 -0.04 3.65 4.01 1x8eA1 PHE 146 H 0.19 0.63 0.27 -0.55 8.34 8.88 1x8eA1 PHE 146 HA 0.03 0.17 0.91 -0.75 4.62 4.97 1x8eA1 PHE 146 HB2 0.06 0.04 0.08 -0.04 3.15 3.29 1x8eA1 PHE 146 HB3 0.12 -0.02 0.14 -0.04 3.06 3.25 1x8eA1 PHE 146 HD2 0.20 -0.06 -0.26 -0.04 7.28 7.11 1x8eA1 PHE 146 HE2 -0.04 0.03 -0.31 -0.04 7.38 7.03 1x8eA1 PHE 146 HZ -0.06 -0.03 -0.26 -0.04 7.32 6.93 1x8eA1 ILE 147 H -0.29 0.66 0.32 -0.55 8.25 8.39 1x8eA1 ILE 147 HA -0.33 0.48 1.12 -0.75 4.18 4.69 1x8eA1 ILE 147 HB -0.16 -0.09 0.05 -0.04 1.89 1.65 1x8eA1 ILE 147 HG12 -0.12 -0.04 -0.50 -0.04 1.49 0.78 1x8eA1 ILE 147 HG13 -0.08 0.20 -0.17 -0.04 1.21 1.12 1x8eA1 ILE 147 HG23 -0.13 -0.02 -0.21 -0.04 0.93 0.53 1x8eA1 ILE 147 HD13 -0.05 0.00 -0.40 -0.04 0.88 0.39 1x8eA1 PHE 148 H -0.56 0.41 0.35 -0.55 8.34 7.98 1x8eA1 PHE 148 HA -0.24 0.16 0.92 -0.75 4.62 4.70 1x8eA1 PHE 148 HB2 -0.06 0.06 -0.05 -0.04 3.15 3.06 1x8eA1 PHE 148 HB3 -0.43 -0.01 -0.27 -0.04 3.06 2.31 1x8eA1 PHE 148 HD2 -0.24 0.02 -0.43 -0.04 7.28 6.59 1x8eA1 PHE 148 HE2 0.25 0.01 -0.19 -0.04 7.38 7.41 1x8eA1 PHE 148 HZ 0.13 -0.04 -0.13 -0.04 7.32 7.24 1x8eA1 LEU 149 H 0.03 0.59 0.36 -0.55 8.37 8.81 1x8eA1 LEU 149 HA 0.07 0.27 1.00 -0.75 4.35 4.93 1x8eA1 LEU 149 HB2 -0.06 -0.03 -0.01 -0.04 1.64 1.50 1x8eA1 LEU 149 HB3 -0.07 0.01 0.10 -0.04 1.64 1.64 1x8eA1 LEU 149 HG -0.01 0.05 -0.47 -0.04 1.64 1.17 1x8eA1 LEU 149 HD13 0.12 -0.01 -0.07 -0.04 0.93 0.93 1x8eA1 LEU 149 HD23 -0.09 -0.01 -0.11 -0.04 0.89 0.64 1x8eA1 ALA 150 H 0.09 0.42 0.35 -0.55 8.40 8.71 1x8eA1 ALA 150 HA -0.44 0.22 0.86 -0.75 4.34 4.22 1x8eA1 ALA 150 HB3 -0.20 -0.01 -0.07 -0.04 1.41 1.09 1x8eA1 ILE 151 H -0.03 0.47 0.23 -0.55 8.25 8.37 1x8eA1 ILE 151 HA 0.04 0.31 1.10 -0.75 4.18 4.87 1x8eA1 ILE 151 HB 0.03 -0.04 0.26 -0.04 1.89 2.10 1x8eA1 ILE 151 HG12 -0.02 -0.02 -0.07 -0.04 1.49 1.34 1x8eA1 ILE 151 HG13 0.05 0.07 -0.33 -0.04 1.21 0.96 1x8eA1 ILE 151 HG23 0.02 0.01 -0.06 -0.04 0.93 0.86 1x8eA1 ILE 151 HD13 -0.02 0.02 -0.17 -0.04 0.88 0.66 1x8eA1 TYR 152 H -0.20 0.38 0.19 -0.55 8.29 8.11 1x8eA1 TYR 152 HA 0.05 0.25 0.95 -0.75 4.56 5.06 1x8eA1 TYR 152 HB2 0.02 0.10 0.10 -0.04 3.06 3.24 1x8eA1 TYR 152 HB3 0.14 0.01 0.03 -0.04 2.98 3.12 1x8eA1 TYR 152 HD2 0.07 -0.01 -0.23 -0.04 7.15 6.93 1x8eA1 TYR 152 HE2 0.15 -0.01 -0.21 -0.04 6.85 6.73 1x8eA1 PRO 153 HA 0.01 0.30 0.90 -0.51 4.44 5.15 1x8eA1 PRO 153 HB2 -0.02 -0.13 0.01 -0.04 2.28 2.10 1x8eA1 PRO 153 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 1x8eA1 PRO 153 HG2 -0.01 -0.01 0.13 -0.04 2.03 2.10 1x8eA1 PRO 153 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 1x8eA1 PRO 153 HD2 0.01 0.05 0.26 -0.04 3.68 3.95 1x8eA1 PRO 153 HD3 0.09 0.42 0.29 -0.04 3.65 4.41 1x8eA1 ALA 154 H 0.00 0.68 0.17 -0.55 8.40 8.72 1x8eA1 ALA 154 HA 0.03 0.05 0.31 -0.75 4.34 3.98 1x8eA1 ALA 154 HB3 0.01 0.04 -0.07 -0.04 1.41 1.35 1x8eA1 ASP 155 H 0.01 0.08 -0.42 -0.55 8.40 7.52 1x8eA1 ASP 155 HA 0.03 0.22 0.58 -0.75 4.63 4.70 1x8eA1 ASP 155 HB2 0.01 0.05 -0.02 -0.04 2.71 2.71 1x8eA1 ASP 155 HB3 0.01 0.01 -0.59 -0.04 2.70 2.09 1x8eA1 ALA 156 H -0.01 0.29 -0.39 -0.55 8.40 7.74 1x8eA1 ALA 156 HA -0.13 0.07 0.56 -0.75 4.34 4.09 1x8eA1 ALA 156 HB3 -0.52 0.02 0.08 -0.04 1.41 0.95 1x8eA1 GLY 157 H -0.01 0.12 -0.02 -0.55 8.43 7.98 1x8eA1 GLY 157 HA2 0.16 0.06 0.24 -0.51 4.01 3.96 1x8eA1 GLY 157 HA3 0.08 0.09 0.41 -0.51 4.01 4.09 1x8eA1 HIS 158 H 0.27 0.20 0.04 -0.55 8.41 8.39 1x8eA1 HIS 158 HA 0.20 0.31 0.57 -0.75 4.63 4.96 1x8eA1 HIS 158 HB2 0.08 -0.04 0.13 -0.04 3.26 3.40 1x8eA1 HIS 158 HB3 0.10 0.05 0.03 -0.04 3.20 3.34 1x8eA1 HIS 158 HD2 -0.19 -0.01 -0.08 -0.04 6.97 6.65 1x8eA1 HIS 158 HE1 0.09 -0.01 -0.14 -0.04 7.75 7.65 1x8eA1 ASP 159 H 0.19 0.45 -0.12 -0.55 8.40 8.37 1x8eA1 ASP 159 HA 0.24 -0.00 0.02 -0.75 4.63 4.13 1x8eA1 ASP 159 HB2 0.14 0.02 -0.01 -0.04 2.71 2.82 1x8eA1 ASP 159 HB3 0.14 -0.23 0.23 -0.04 2.70 2.81 1x8eA1 TYR 160 H 0.24 0.05 0.11 -0.55 8.29 8.15 1x8eA1 TYR 160 HA -0.02 -0.05 -0.21 -0.75 4.56 3.53 1x8eA1 TYR 160 HB2 -0.02 0.04 0.15 -0.04 3.06 3.18 1x8eA1 TYR 160 HB3 -0.05 -0.03 0.09 -0.04 2.98 2.95 1x8eA1 TYR 160 HD2 -0.00 -0.04 0.05 -0.04 7.15 7.12 1x8eA1 TYR 160 HE2 0.01 0.03 0.02 -0.04 6.85 6.87 1x8eA1 GLY 161 H -0.09 -0.02 0.15 -0.55 8.43 7.93 1x8eA1 GLY 161 HA2 -0.16 0.03 0.34 -0.51 4.01 3.71 1x8eA1 GLY 161 HA3 -0.35 0.24 0.39 -0.51 4.01 3.78 1x8eA1 THR 162 H -0.32 -0.08 0.11 -0.55 8.28 7.43 1x8eA1 THR 162 HA -0.08 0.10 0.04 -0.75 4.39 3.69 1x8eA1 THR 162 HB -0.40 0.01 0.11 -0.04 4.32 4.00 1x8eA1 THR 162 HG23 -0.15 -0.07 -0.08 -0.04 1.22 0.88 1x8eA1 ILE 163 H 0.02 0.12 0.10 -0.55 8.25 7.94 1x8eA1 ILE 163 HA -0.00 -0.00 0.61 -0.75 4.18 4.03 1x8eA1 ILE 163 HB 0.21 -0.02 0.01 -0.04 1.89 2.05 1x8eA1 ILE 163 HG12 0.14 -0.13 -0.11 -0.04 1.49 1.36 1x8eA1 ILE 163 HG13 0.24 0.16 -0.15 -0.04 1.21 1.42 1x8eA1 ILE 163 HG23 0.28 0.08 -0.04 -0.04 0.93 1.21 1x8eA1 ILE 163 HD13 -0.10 0.02 -0.20 -0.04 0.88 0.57 1x8eA1 ALA 164 H -0.10 -0.06 -0.01 -0.55 8.40 7.68 1x8eA1 ALA 164 HA -0.98 0.20 0.30 -0.75 4.34 3.11 1x8eA1 ALA 164 HB3 -0.14 -0.00 0.01 -0.04 1.41 1.23 1x8eA1 GLU 165 H -0.15 -0.14 -0.29 -0.55 8.60 7.47 1x8eA1 GLU 165 HA -0.13 0.23 0.80 -0.75 4.29 4.43 1x8eA1 GLU 165 HB2 -0.09 0.04 -0.03 -0.04 2.09 1.97 1x8eA1 GLU 165 HB3 -0.10 -0.02 -0.01 -0.04 1.99 1.82 1x8eA1 GLU 165 HG2 -0.14 -0.06 -0.03 -0.04 2.34 2.07 1x8eA1 GLU 165 HG3 -0.14 -0.08 -0.02 -0.04 2.34 2.06 1x8eA1 LYS 166 H -0.09 -0.02 -0.20 -0.55 8.42 7.56 1x8eA1 LYS 166 HA -0.02 0.12 0.60 -0.75 4.32 4.27 1x8eA1 LYS 166 HB2 -0.06 -0.14 0.08 -0.04 1.87 1.71 1x8eA1 LYS 166 HB3 0.05 0.13 0.18 -0.04 1.79 2.11 1x8eA1 LYS 166 HG2 -0.04 0.01 -0.04 -0.04 1.46 1.35 1x8eA1 LYS 166 HG3 -0.13 -0.10 -0.02 -0.04 1.46 1.17 1x8eA1 LYS 166 HD2 0.14 0.12 -0.04 -0.04 1.69 1.88 1x8eA1 LYS 166 HD3 -0.32 0.01 -0.05 -0.04 1.68 1.29 1x8eA1 LYS 166 HE2 -0.14 -0.07 -0.02 -0.04 2.99 2.72 1x8eA1 LYS 166 HE3 -0.08 -0.05 -0.05 -0.04 2.99 2.77 1x8eA1 GLY 167 H 0.02 0.13 0.25 -0.55 8.43 8.28 1x8eA1 GLY 167 HA2 0.08 -0.02 0.35 -0.51 4.01 3.91 1x8eA1 GLY 167 HA3 0.11 0.21 0.74 -0.51 4.01 4.56 1x8eA1 PHE 168 H 0.20 0.23 0.10 -0.55 8.34 8.33 1x8eA1 PHE 168 HA -0.26 0.16 0.63 -0.75 4.62 4.40 1x8eA1 PHE 168 HB2 -0.18 0.05 0.03 -0.04 3.15 3.01 1x8eA1 PHE 168 HB3 -0.22 -0.04 -0.08 -0.04 3.06 2.68 1x8eA1 PHE 168 HD2 -0.15 -0.03 -0.19 -0.04 7.28 6.87 1x8eA1 PHE 168 HE2 -0.10 0.05 -0.30 -0.04 7.38 6.98 1x8eA1 PHE 168 HZ -0.14 -0.03 -0.36 -0.04 7.32 6.76 1x8eA1 SER 169 H -0.63 0.13 0.10 -0.55 8.46 7.51 1x8eA1 SER 169 HA -1.46 0.10 0.27 -0.75 4.49 2.64 1x8eA1 SER 169 HB2 -0.77 -0.01 0.11 -0.04 3.95 3.24 1x8eA1 SER 169 HB3 -1.50 0.04 0.16 -0.04 3.93 2.59 1x8eA1 LYS 170 H -0.14 0.06 -0.20 -0.55 8.42 7.59 1x8eA1 LYS 170 HA -0.07 0.10 0.90 -0.75 4.32 4.49 1x8eA1 LYS 170 HB2 -0.08 -0.08 -0.06 -0.04 1.87 1.60 1x8eA1 LYS 170 HB3 -0.09 0.15 -0.03 -0.04 1.79 1.77 1x8eA1 LYS 170 HG2 -0.10 0.09 -0.40 -0.04 1.46 1.01 1x8eA1 LYS 170 HG3 -0.11 -0.07 -0.23 -0.04 1.46 1.01 1x8eA1 LYS 170 HD2 -0.03 -0.03 -0.13 -0.04 1.69 1.46 1x8eA1 LYS 170 HD3 -0.06 0.01 -0.24 -0.04 1.68 1.35 1x8eA1 LYS 170 HE2 -0.04 -0.06 -0.45 -0.04 2.99 2.40 1x8eA1 LYS 170 HE3 -0.02 -0.01 -0.12 -0.04 2.99 2.80 1x8eA1 ILE 171 H -0.05 0.50 0.13 -0.55 8.25 8.28 1x8eA1 ILE 171 HA -0.05 0.20 0.76 -0.75 4.18 4.34 1x8eA1 ILE 171 HB 0.09 -0.07 0.07 -0.04 1.89 1.95 1x8eA1 ILE 171 HG12 0.01 0.14 -0.20 -0.04 1.49 1.40 1x8eA1 ILE 171 HG13 0.00 -0.05 -0.26 -0.04 1.21 0.86 1x8eA1 ILE 171 HG23 0.07 0.00 -0.09 -0.04 0.93 0.87 1x8eA1 ILE 171 HD13 0.06 -0.03 -0.03 -0.04 0.88 0.84 1x8eA1 VAL 172 H 0.06 0.23 0.12 -0.55 8.24 8.10 1x8eA1 VAL 172 HA -0.15 0.27 0.95 -0.75 4.13 4.44 1x8eA1 VAL 172 HB 0.06 0.02 0.04 -0.04 2.12 2.20 1x8eA1 VAL 172 HG13 -0.28 -0.00 -0.21 -0.04 0.97 0.44 1x8eA1 VAL 172 HG23 -0.44 0.00 -0.29 -0.04 0.95 0.19 1x8eA1 ILE 173 H -0.01 0.44 0.28 -0.55 8.25 8.40 1x8eA1 ILE 173 HA -0.16 0.22 1.03 -0.75 4.18 4.51 1x8eA1 ILE 173 HB -0.08 0.02 -0.06 -0.04 1.89 1.72 1x8eA1 ILE 173 HG12 -0.04 0.14 0.02 -0.04 1.49 1.57 1x8eA1 ILE 173 HG13 -0.04 -0.04 -0.22 -0.04 1.21 0.87 1x8eA1 ILE 173 HG23 -0.00 -0.04 -0.37 -0.04 0.93 0.47 1x8eA1 ILE 173 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 1x8eA1 GLU 174 H -0.31 0.53 0.26 -0.55 8.60 8.53 1x8eA1 GLU 174 HA 0.01 0.33 0.91 -0.75 4.29 4.78 1x8eA1 GLU 174 HB2 -0.49 0.04 -0.05 -0.04 2.09 1.54 1x8eA1 GLU 174 HB3 -0.25 -0.05 0.12 -0.04 1.99 1.77 1x8eA1 GLU 174 HG2 -0.01 -0.25 -0.34 -0.04 2.34 1.70 1x8eA1 GLU 174 HG3 0.10 0.17 -0.35 -0.04 2.34 2.21 1x8eA1 GLU 175 H -0.01 0.55 0.07 -0.55 8.60 8.66 1x8eA1 GLU 175 HA -0.03 0.08 0.77 -0.75 4.29 4.36 1x8eA1 GLU 175 HB2 -0.02 0.03 0.01 -0.04 2.09 2.07 1x8eA1 GLU 175 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 1x8eA1 GLU 175 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 1x8eA1 GLU 175 HG3 -0.02 0.00 -0.04 -0.04 2.34 2.24 1x8eA1 ASN 176 H -0.02 0.18 0.04 -0.55 8.53 8.18 1x8eA1 ASN 176 HA -0.01 0.03 0.32 -0.75 4.76 4.35 1x8eA1 ASN 176 HB2 -0.00 0.14 -0.29 -0.04 2.88 2.70 1x8eA1 ASN 176 HB3 0.00 0.02 0.17 -0.04 2.79 2.94 1x8eA1 ASN 176 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 1x8eA1 ASN 176 HD22 -0.01 0.02 0.06 -0.04 7.74 7.77 1x8eA1 GLY 177 H 0.00 0.07 -0.23 -0.55 8.43 7.72 1x8eA1 GLY 177 HA2 0.03 -0.00 0.29 -0.51 4.01 3.82 1x8eA1 GLY 177 HA3 0.02 0.12 0.57 -0.51 4.01 4.22 1x8eA1 GLU 178 H 0.02 0.39 -0.58 -0.55 8.60 7.88 1x8eA1 GLU 178 HA 0.04 0.05 0.48 -0.75 4.29 4.11 1x8eA1 GLU 178 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 1x8eA1 GLU 178 HB3 0.01 0.12 0.08 -0.04 1.99 2.16 1x8eA1 GLU 178 HG2 0.01 0.02 -0.27 -0.04 2.34 2.06 1x8eA1 GLU 178 HG3 0.02 -0.06 0.07 -0.04 2.34 2.34 1x8eA1 VAL 179 H 0.05 0.10 0.19 -0.55 8.24 8.02 1x8eA1 VAL 179 HA 0.15 0.26 0.81 -0.75 4.13 4.59 1x8eA1 VAL 179 HB 0.05 -0.05 0.11 -0.04 2.12 2.18 1x8eA1 VAL 179 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.71 1x8eA1 VAL 179 HG23 0.06 0.01 0.02 -0.04 0.95 1.01 1x8eA1 LYS 180 H -0.01 0.40 0.24 -0.55 8.42 8.51 1x8eA1 LYS 180 HA -0.09 0.12 0.90 -0.75 4.32 4.50 1x8eA1 LYS 180 HB2 -0.03 -0.02 -0.01 -0.04 1.87 1.76 1x8eA1 LYS 180 HB3 -0.05 0.01 -0.17 -0.04 1.79 1.55 1x8eA1 LYS 180 HG2 -0.02 0.16 -0.29 -0.04 1.46 1.27 1x8eA1 LYS 180 HG3 -0.01 0.05 -0.45 -0.04 1.46 1.01 1x8eA1 LYS 180 HD2 -0.02 -0.06 -0.10 -0.04 1.69 1.47 1x8eA1 LYS 180 HD3 -0.02 0.00 -0.10 -0.04 1.68 1.53 1x8eA1 LYS 180 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1x8eA1 LYS 180 HE3 -0.00 0.03 -0.10 -0.04 2.99 2.88 1x8eA1 VAL 181 H -0.22 0.16 0.10 -0.55 8.24 7.73 1x8eA1 VAL 181 HA -0.29 0.25 0.89 -0.75 4.13 4.23 1x8eA1 VAL 181 HB -0.19 -0.02 0.15 -0.04 2.12 2.02 1x8eA1 VAL 181 HG13 -0.21 0.01 -0.15 -0.04 0.97 0.58 1x8eA1 VAL 181 HG23 -0.85 -0.01 -0.04 -0.04 0.95 0.01 1x8eA1 VAL 182 H -0.10 0.51 0.28 -0.55 8.24 8.37 1x8eA1 VAL 182 HA -0.05 0.18 0.91 -0.75 4.13 4.42 1x8eA1 VAL 182 HB -0.02 -0.07 0.11 -0.04 2.12 2.10 1x8eA1 VAL 182 HG13 -0.04 0.02 -0.34 -0.04 0.97 0.57 1x8eA1 VAL 182 HG23 -0.02 0.08 -0.17 -0.04 0.95 0.79 1x8eA1 ASP 183 H -0.01 0.07 0.14 -0.55 8.40 8.05 1x8eA1 ASP 183 HA -0.02 0.16 0.54 -0.75 4.63 4.56 1x8eA1 ASP 183 HB2 0.02 -0.08 0.08 -0.04 2.71 2.69 1x8eA1 ASP 183 HB3 0.05 0.13 -0.04 -0.04 2.70 2.80 1x8eA1 ASN 184 H 0.02 0.63 0.35 -0.55 8.53 8.98 1x8eA1 ASN 184 HA 0.06 0.05 0.69 -0.75 4.76 4.80 1x8eA1 ASN 184 HB2 0.02 -0.07 -0.36 -0.04 2.88 2.43 1x8eA1 ASN 184 HB3 0.11 0.12 0.05 -0.04 2.79 3.03 1x8eA1 ASN 184 HD21 0.12 0.02 -0.09 -0.04 7.03 7.04 1x8eA1 ASN 184 HD22 0.13 0.67 -0.01 -0.04 7.74 8.49 1x8eA1 PRO 185 HA 0.08 0.12 0.47 -0.51 4.44 4.60 1x8eA1 PRO 185 HB2 0.04 0.03 -0.01 -0.04 2.28 2.30 1x8eA1 PRO 185 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 1x8eA1 PRO 185 HG2 0.06 0.02 0.07 -0.04 2.03 2.14 1x8eA1 PRO 185 HG3 0.05 -0.00 0.06 -0.04 2.03 2.09 1x8eA1 PRO 185 HD2 0.07 0.06 0.25 -0.04 3.68 4.02 1x8eA1 PRO 185 HD3 0.05 0.23 0.15 -0.04 3.65 4.04 1x8eA1 ARG 186 H 0.10 0.07 -0.25 -0.55 8.46 7.82 1x8eA1 ARG 186 HA 0.05 0.11 0.50 -0.75 4.34 4.24 1x8eA1 ARG 186 HB2 0.08 0.09 -0.03 -0.04 1.90 2.00 1x8eA1 ARG 186 HB3 0.03 0.07 0.14 -0.04 1.80 2.00 1x8eA1 ARG 186 HG2 0.04 -0.04 -0.04 -0.04 1.67 1.59 1x8eA1 ARG 186 HG3 0.06 -0.13 0.01 -0.04 1.67 1.57 1x8eA1 ARG 186 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 1x8eA1 ARG 186 HD3 0.04 -0.04 0.04 -0.04 3.22 3.22 1x8eA1 TRP 187 H 0.24 0.30 -0.55 -0.55 7.97 7.41 1x8eA1 TRP 187 HA -0.02 0.16 0.59 -0.75 4.62 4.59 1x8eA1 TRP 187 HB2 -0.00 0.09 -0.27 -0.04 3.23 3.01 1x8eA1 TRP 187 HB3 0.00 0.11 0.07 -0.04 3.23 3.38 1x8eA1 TRP 187 HD1 -0.00 -0.03 -0.00 -0.04 7.22 7.14 1x8eA1 TRP 187 HE1 -0.01 -0.07 -0.03 -0.04 10.20 10.05 1x8eA1 TRP 187 HE3 -0.05 0.05 -0.46 -0.04 7.59 7.10 1x8eA1 TRP 187 HZ2 -0.03 0.19 0.04 -0.04 7.44 7.60 1x8eA1 TRP 187 HZ3 -0.08 0.06 -0.12 -0.04 7.13 6.95 1x8eA1 TRP 187 HH2 -0.05 0.02 -0.23 -0.04 7.19 6.89 1x8eA1 LYS 188 H -0.52 0.16 -0.00 -0.55 8.42 7.51 1x8eA1 LYS 188 HA -0.28 0.18 0.29 -0.75 4.32 3.76 1x8eA1 LYS 188 HB2 -0.32 0.03 0.05 -0.04 1.87 1.60 1x8eA1 LYS 188 HB3 -0.28 -0.03 0.03 -0.04 1.79 1.47 1x8eA1 LYS 188 HG2 -0.13 -0.03 -0.05 -0.04 1.46 1.20 1x8eA1 LYS 188 HG3 -0.13 0.07 -0.22 -0.04 1.46 1.14 1x8eA1 LYS 188 HD2 -0.14 -0.02 -0.02 -0.04 1.69 1.46 1x8eA1 LYS 188 HD3 -0.10 -0.05 -0.03 -0.04 1.68 1.46 1x8eA1 LYS 188 HE2 -0.07 0.01 -0.07 -0.04 2.99 2.82 1x8eA1 LYS 188 HE3 -0.09 0.13 -0.02 -0.04 2.99 2.98